(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C18H21ClN4O3 — CID 122112436

IUPAC(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCc1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1ccccc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-3-6-15-20-16(21-23(15)14-8-5-4-7-13(14)19)17(24)22-9-11(2)12(10-22)18(25)26/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,25,26)/t11-,12-/m1/s1
InChIKeyKDTOUXWOPCVPAI-VXGBXAGGSA-N
MW376.84 g/mol
LogP2.67
Rot. Bonds5

About (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112436) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112436
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCc1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1ccccc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-3-6-15-20-16(21-23(15)14-8-5-4-7-13(14)19)17(24)22-9-11(2)12(10-22)18(25)26/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,25,26)/t11-,12-/m1/s1
InChIKeyKDTOUXWOPCVPAI-VXGBXAGGSA-N
XLogP2.67
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]methanone
CID 119376351
2-[[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-cyclopropylamino]propanoic acid
CID 122067149
N-(2-aminoethyl)-1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119385059
N-[1-[1-(2-fluorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 126782629
[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032429
(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125151688
(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952941
1-(2-chlorophenyl)-N-(piperidin-3-ylmethyl)-5-propyl-1,2,4-triazole-3-carboxamide
CID 119463941
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86874232
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953076

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112436) is (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is CCCc1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1ccccc1Cl.
What is the InChIKey of (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KDTOUXWOPCVPAI-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-3-6-15-20-16(21-23(15)14-8-5-4-7-13(14)19)17(24)22-9-11(2)12(10-22)18(25)26/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,25,26)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).