[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone

C13H13ClN4O — CID 175649696

IUPAC[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1n[nH]nc1-c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C13H13ClN4O/c14-10-5-3-4-9(8-10)11-12(16-17-15-11)13(19)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2,(H,15,16,17)
InChIKeyBQCXQTRBQASTMC-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.36
Rot. Bonds2

About [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone

[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 175649696) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID175649696
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1n[nH]nc1-c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C13H13ClN4O/c14-10-5-3-4-9(8-10)11-12(16-17-15-11)13(19)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2,(H,15,16,17)
InChIKeyBQCXQTRBQASTMC-UHFFFAOYSA-N
XLogP2.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 110691694
1-[(3-chlorophenyl)methyl]-1-propan-2-yl-3-[5-(pyrrolidine-1-carbonyl)-2H-triazol-4-yl]urea
CID 166251115
5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
CID 155250572
5-[4-(pyrrolidine-1-carbonyl)phenyl]-2H-triazole-4-carboxamide
CID 169403975
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
5-[3-(azepan-1-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402644
(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
CID 131701861
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
N-[1-(3-chlorophenyl)cyclopentyl]-5-phenyl-2H-triazole-4-carboxamide
CID 166245513
2-(3-chlorophenyl)-1-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076284

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 175649696) is [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1n[nH]nc1-c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BQCXQTRBQASTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c14-10-5-3-4-9(8-10)11-12(16-17-15-11)13(19)18-6-1-2-7-18/h3-5,8H,1-2,6-7H2,(H,15,16,17).
What are the key properties of [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone?
[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 276.73 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 175649696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).