cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H20N4O3 — CID 166288343

IUPACcis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)n[nH]1
InChIInChI=1S/C17H20N4O3/c1-10-18-15(21-20-10)11-6-8-12(9-7-11)19-16(22)13-4-2-3-5-14(13)17(23)24/h6-9,13-14H,2-5H2,1H3,(H,19,22)(H,23,24)(H,18,20,21)/t13-,14+/m1/s1
InChIKeyHHHBVXIRZLSBER-KGLIPLIRSA-N
MW328.37 g/mol
LogP2.61
Rot. Bonds4

About cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 166288343) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID166288343
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Namecis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)n[nH]1
InChIInChI=1S/C17H20N4O3/c1-10-18-15(21-20-10)11-6-8-12(9-7-11)19-16(22)13-4-2-3-5-14(13)17(23)24/h6-9,13-14H,2-5H2,1H3,(H,19,22)(H,23,24)(H,18,20,21)/t13-,14+/m1/s1
InChIKeyHHHBVXIRZLSBER-KGLIPLIRSA-N
XLogP2.61
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-3-carboxamide
CID 119311516
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934454
9-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988110
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 4551012
1-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
CID 119311512
(2S,6S)-2,6-dimethyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]morpholine-4-carboxamide
CID 95571020
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 166288343) is cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)n[nH]1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HHHBVXIRZLSBER-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-18-15(21-20-10)11-6-8-12(9-7-11)19-16(22)13-4-2-3-5-14(13)17(23)24/h6-9,13-14H,2-5H2,1H3,(H,19,22)(H,23,24)(H,18,20,21)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166288343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).