(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid

C16H17ClN4O3 — CID 97234250

IUPAC(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C16H17ClN4O3/c1-9(8-13(22)23)18-16(24)14-19-15(10-6-7-10)21(20-14)12-5-3-2-4-11(12)17/h2-5,9-10H,6-8H2,1H3,(H,18,24)(H,22,23)/t9-/m1/s1
InChIKeyRTDCWXZSUPKKGI-SECBINFHSA-N
MW348.79 g/mol
LogP2.39
Rot. Bonds6

About (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid

(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid (PubChem CID 97234250) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
PubChem CID97234250
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C16H17ClN4O3/c1-9(8-13(22)23)18-16(24)14-19-15(10-6-7-10)21(20-14)12-5-3-2-4-11(12)17/h2-5,9-10H,6-8H2,1H3,(H,18,24)(H,22,23)/t9-/m1/s1
InChIKeyRTDCWXZSUPKKGI-SECBINFHSA-N
XLogP2.39
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxamide
CID 119617758
3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207653
N-(1-aminohexan-2-yl)-1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxamide
CID 119668750
2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198680
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
1-(2-chlorophenyl)-5-cyclopropyl-N-(3-methylpiperidin-4-yl)-1,2,4-triazole-3-carboxamide
CID 120556967
5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881413
1-(2-chlorophenyl)-5-cyclopropyl-N-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-1,2,4-triazole-3-carboxamide
CID 96535050
2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid (CID 97234250) is (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)c1nc(C2CC2)n(-c2ccccc2Cl)n1.
What is the InChIKey of (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
The InChIKey is RTDCWXZSUPKKGI-SECBINFHSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-9(8-13(22)23)18-16(24)14-19-15(10-6-7-10)21(20-14)12-5-3-2-4-11(12)17/h2-5,9-10H,6-8H2,1H3,(H,18,24)(H,22,23)/t9-/m1/s1.
What are the key properties of (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid?
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid has a molecular weight of 348.79 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 97234250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).