2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid

C17H19ClN4O3 — CID 166317738

IUPAC2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCn1nncc1C(=O)NC1(C(=O)O)CCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O3/c1-22-14(10-19-21-22)15(23)20-17(16(24)25)8-2-3-12(17)9-11-4-6-13(18)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3,(H,20,23)(H,24,25)
InChIKeyKXKDRIIIEQDECJ-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.06
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid

2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 166317738) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID166317738
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCn1nncc1C(=O)NC1(C(=O)O)CCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O3/c1-22-14(10-19-21-22)15(23)20-17(16(24)25)8-2-3-12(17)9-11-4-6-13(18)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3,(H,20,23)(H,24,25)
InChIKeyKXKDRIIIEQDECJ-UHFFFAOYSA-N
XLogP2.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 166317738) is 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid is Cn1nncc1C(=O)NC1(C(=O)O)CCCC1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is KXKDRIIIEQDECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-22-14(10-19-21-22)15(23)20-17(16(24)25)8-2-3-12(17)9-11-4-6-13(18)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid?
2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166317738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).