acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

C58H60N14O10 — CID 160697405

IUPACacetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
SMILESCC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(C#C)cc(O[C@H]3CCOC3)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.[H]/N=C(\N)c1ccc(CC(c2cc(C=C)cc(O[C@H]3CCOC3)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
InChIInChI=1S/C27H27N7O3.C27H25N7O3.2C2H4O2/c2*1-2-17-12-20(15-22(13-17)37-21-8-11-36-16-21)23(14-18-4-6-19(7-5-18)24(28)29)25-32-27(35)34(33-25)26-30-9-3-10-31-26;2*1-2(3)4/h2-7,9-10,12-13,15,21,23H,1,8,11,14,16H2,(H3,28,29)(H,32,33,35);1,3-7,9-10,12-13,15,21,23H,8,11,14,16H2,(H3,28,29)(H,32,33,35);2*1H3,(H,3,4)/t2*21-,23?;;/m00../s1
InChIKeyMYYFROGJJFDVQG-FJPNGLGJSA-N
MW1113.21 g/mol
LogP5.16
Rot. Bonds17

About acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 160697405) has the molecular formula C58H60N14O10 and a molecular weight of 1113.21 g/mol. Its IUPAC name is acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
PubChem CID160697405
Molecular FormulaC58H60N14O10
Molecular Weight1113.21 g/mol
Exact Mass1112.46
IUPAC Nameacetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
SMILESCC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(C#C)cc(O[C@H]3CCOC3)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.[H]/N=C(\N)c1ccc(CC(c2cc(C=C)cc(O[C@H]3CCOC3)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
InChIInChI=1S/C27H27N7O3.C27H25N7O3.2C2H4O2/c2*1-2-17-12-20(15-22(13-17)37-21-8-11-36-16-21)23(14-18-4-6-19(7-5-18)24(28)29)25-32-27(35)34(33-25)26-30-9-3-10-31-26;2*1-2(3)4/h2-7,9-10,12-13,15,21,23H,1,8,11,14,16H2,(H3,28,29)(H,32,33,35);1,3-7,9-10,12-13,15,21,23H,8,11,14,16H2,(H3,28,29)(H,32,33,35);2*1H3,(H,3,4)/t2*21-,23?;;/m00../s1
InChIKeyMYYFROGJJFDVQG-FJPNGLGJSA-N
XLogP5.16
TPSA364.18 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.21
LogP ≤ 55.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide with MolForge

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Related Compounds

acetic acid;4-[2-[3-(hydroxymethyl)-5-prop-2-enoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137050169
acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137161080
acetic acid;4-[2-(3-ethenyl-4-methoxyphenyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137117726
acetic acid;4-[2-[3-ethoxy-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137103668
acetic acid;4-[2-[3-ethyl-5-(2-fluoroethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137019892
acetic acid;4-[2-(8-methoxy-4H-1,3-benzodioxin-6-yl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137108143
acetic acid;4-[2-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137153498
4-[2-[3-ethyl-5-(2-methoxyethoxy)phenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 137158435
acetic acid;4-[2-[4-(cyanomethoxy)-3-fluoro-5-methoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
CID 137159428
4-[2-[4-(cyanomethoxy)-3-ethoxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 137072197
acetic acid;4-[[(5-ethynyl-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 162318797
2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid
CID 11538422

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 160697405) is acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is CC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(C#C)cc(O[C@H]3CCOC3)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.[H]/N=C(\N)c1ccc(CC(c2cc(C=C)cc(O[C@H]3CCOC3)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.
What is the InChIKey of acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?
The InChIKey is MYYFROGJJFDVQG-FJPNGLGJSA-N. The full InChI is InChI=1S/C27H27N7O3.C27H25N7O3.2C2H4O2/c2*1-2-17-12-20(15-22(13-17)37-21-8-11-36-16-21)23(14-18-4-6-19(7-5-18)24(28)29)25-32-27(35)34(33-25)26-30-9-3-10-31-26;2*1-2(3)4/h2-7,9-10,12-13,15,21,23H,1,8,11,14,16H2,(H3,28,29)(H,32,33,35);1,3-7,9-10,12-13,15,21,23H,8,11,14,16H2,(H3,28,29)(H,32,33,35);2*1H3,(H,3,4)/t2*21-,23?;;/m00../s1.
What are the key properties of acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?
acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 1113.21 g/mol, XLogP of 5.16, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-[3-ethenyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide;4-[2-[3-ethynyl-5-[(3S)-oxolan-3-yl]oxyphenyl]-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 160697405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).