trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H20N4O3 — CID 27516540

IUPACtrans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H20N4O3/c22-16(14-3-1-2-4-15(14)17(23)24)20-13-7-5-12(6-8-13)9-21-11-18-10-19-21/h5-8,10-11,14-15H,1-4,9H2,(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyKFWCICMZTLYSQM-GJZGRUSLSA-N
MW328.37 g/mol
LogP2.16
Rot. Bonds5

About trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27516540) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27516540
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nametrans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H20N4O3/c22-16(14-3-1-2-4-15(14)17(23)24)20-13-7-5-12(6-8-13)9-21-11-18-10-19-21/h5-8,10-11,14-15H,1-4,9H2,(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyKFWCICMZTLYSQM-GJZGRUSLSA-N
XLogP2.16
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Methyl 3-(4-anilinophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-yl)propanoate
CID 71463058
2,2-Dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoic acid
CID 54758311
3,4-Dimethyl-6-{[3-methyl-4-(1H-1,2,3,4-tetrazol-1-YL)phenyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 6623733
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide
CID 36516925
3-[4-[4-[2-Ethyl-1-(1,2,4-triazol-1-yl)butyl]anilino]-2-fluorophenyl]propanoic acid
CID 154686623
2-({4-[(1h-1,2,4-Triazol-1-yl)methyl]phenyl}carbamoyl)benzoic acid
CID 129867541
1-[2-Oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclopentane-1-carboxylic acid
CID 17433852
4-Oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 17469592
1-[2-Oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]cyclohexane-1-carboxylic acid
CID 17469750
2-(4-Fluorophenyl)-4-oxo-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 24242707
(2S)-4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 25771338
(2R)-4-oxo-2-phenyl-4-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]butanoic acid
CID 25771341

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27516540) is trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KFWCICMZTLYSQM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-16(14-3-1-2-4-15(14)17(23)24)20-13-7-5-12(6-8-13)9-21-11-18-10-19-21/h5-8,10-11,14-15H,1-4,9H2,(H,20,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27516540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).