cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C16H18N4O3 — CID 120674914

IUPACcis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(-n2cc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)nn2)c1
InChIInChI=1S/C16H18N4O3/c1-10-3-2-4-13(7-10)20-9-14(18-19-20)15(21)17-12-6-5-11(8-12)16(22)23/h2-4,7,9,11-12H,5-6,8H2,1H3,(H,17,21)(H,22,23)/t11-,12+/m0/s1
InChIKeySJIXKUADVAGZDS-NWDGAFQWSA-N
MW314.35 g/mol
LogP1.56
Rot. Bonds4

About cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120674914) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120674914
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namecis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1cccc(-n2cc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)nn2)c1
InChIInChI=1S/C16H18N4O3/c1-10-3-2-4-13(7-10)20-9-14(18-19-20)15(21)17-12-6-5-11(8-12)16(22)23/h2-4,7,9,11-12H,5-6,8H2,1H3,(H,17,21)(H,22,23)/t11-,12+/m0/s1
InChIKeySJIXKUADVAGZDS-NWDGAFQWSA-N
XLogP1.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

4-[(1-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230187
1-(3-methylphenyl)-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119387980
cis-(1S,3R)-3-[[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676889
N-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 111429573
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119506900
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 111561076
N-cyclopropyl-1-[4-[(3-methylbenzoyl)amino]cyclohexyl]triazole-4-carboxamide
CID 42362299
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
3-ethoxy-2,2-dimethyl-1-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120700402
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119374753
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120674914) is cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1cccc(-n2cc(C(=O)N[C@@H]3CC[C@H](C(=O)O)C3)nn2)c1.
What is the InChIKey of cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is SJIXKUADVAGZDS-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-3-2-4-13(7-10)20-9-14(18-19-20)15(21)17-12-6-5-11(8-12)16(22)23/h2-4,7,9,11-12H,5-6,8H2,1H3,(H,17,21)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(3-methylphenyl)triazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).