trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide

C16H20N4O2 — CID 136807910

IUPACtrans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
SMILESCc1ccccc1[C@H]1C[C@@H]1C(=O)NCCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C16H20N4O2/c1-10-5-2-3-6-11(10)12-9-13(12)15(21)17-8-4-7-14-18-16(22)20-19-14/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,21)(H2,18,19,20,22)/t12-,13+/m1/s1
InChIKeyKJPWGRDYADKFJL-OLZOCXBDSA-N
MW300.36 g/mol
LogP1.26
Rot. Bonds6

About trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 136807910) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
PubChem CID136807910
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nametrans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
SMILESCc1ccccc1[C@H]1C[C@@H]1C(=O)NCCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C16H20N4O2/c1-10-5-2-3-6-11(10)12-9-13(12)15(21)17-8-4-7-14-18-16(22)20-19-14/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,21)(H2,18,19,20,22)/t12-,13+/m1/s1
InChIKeyKJPWGRDYADKFJL-OLZOCXBDSA-N
XLogP1.26
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 99849422
N-[2-(methylamino)ethyl]-2-(2-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119503238
N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide
CID 154835112
N-(5-cyclopropyl-4-methyl-1H-pyrazol-3-yl)-2-(2-methylphenyl)cyclopropane-1-carboxamide
CID 71874447
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-(2-amino-2-ethylbutyl)-2-(2-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119642864
(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide
CID 167752658
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-methylphenyl)cyclopropane-1-carboxamide
CID 111450735
3-[[2-(2-methylphenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119221223
trans-(1R,2R)-N-(4-amino-4-oxobutyl)-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 95594248
2-(2-fluorophenyl)-N-(3-hydroxypropyl)cyclopropane-1-carboxamide
CID 78854955
(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
CID 137281032

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide (CID 136807910) is trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide is Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCCCc1n[nH]c(=O)[nH]1.
What is the InChIKey of trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is KJPWGRDYADKFJL-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10-5-2-3-6-11(10)12-9-13(12)15(21)17-8-4-7-14-18-16(22)20-19-14/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,17,21)(H2,18,19,20,22)/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 136807910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).