trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide

C26H22Cl2N4O2 — CID 93113700

IUPACtrans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)n1
InChIInChI=1S/C26H22Cl2N4O2/c1-2-34-26-30-24(17-8-13-22(27)23(28)14-17)32(31-26)19-11-9-18(10-12-19)29-25(33)21-15-20(21)16-6-4-3-5-7-16/h3-14,20-21H,2,15H2,1H3,(H,29,33)/t20-,21+/m0/s1
InChIKeyJAZMFLMPSOJRGJ-LEWJYISDSA-N
MW493.39 g/mol
LogP6.38
Rot. Bonds7

About trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 93113700) has the molecular formula C26H22Cl2N4O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID93113700
Molecular FormulaC26H22Cl2N4O2
Molecular Weight493.39 g/mol
Exact Mass492.11
IUPAC Nametrans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)n1
InChIInChI=1S/C26H22Cl2N4O2/c1-2-34-26-30-24(17-8-13-22(27)23(28)14-17)32(31-26)19-11-9-18(10-12-19)29-25(33)21-15-20(21)16-6-4-3-5-7-16/h3-14,20-21H,2,15H2,1H3,(H,29,33)/t20-,21+/m0/s1
InChIKeyJAZMFLMPSOJRGJ-LEWJYISDSA-N
XLogP6.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 42665255
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46123836
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 42777454
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
CID 146249428
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
CID 3404316
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
trans-(1R,2R)-N-[4-(3-methylpyrazol-1-yl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 35533273
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255
cis-(1R,2S)-2-(3,5-dichlorophenyl)-N-(4-ethoxyphenyl)cyclopropane-1-carboxamide
CID 96564552
N-[4-[3-ethoxy-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 42809966

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 93113700) is trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide is CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)n1.
What is the InChIKey of trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is JAZMFLMPSOJRGJ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2/c1-2-34-26-30-24(17-8-13-22(27)23(28)14-17)32(31-26)19-11-9-18(10-12-19)29-25(33)21-15-20(21)16-6-4-3-5-7-16/h3-14,20-21H,2,15H2,1H3,(H,29,33)/t20-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 493.39 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 93113700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).