[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C15H17ClN4O — CID 91938627

IUPAC[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Cn2nnc(C(=O)N3CCCC3)c2Cl)cc1
InChIInChI=1S/C15H17ClN4O/c1-11-4-6-12(7-5-11)10-20-14(16)13(17-18-20)15(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyPYKXDWXPRYEYCP-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.52
Rot. Bonds3

About [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 91938627) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID91938627
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Cn2nnc(C(=O)N3CCCC3)c2Cl)cc1
InChIInChI=1S/C15H17ClN4O/c1-11-4-6-12(7-5-11)10-20-14(16)13(17-18-20)15(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyPYKXDWXPRYEYCP-UHFFFAOYSA-N
XLogP2.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methoxy-1-[(4-methylphenyl)methyl]triazol-4-yl]-piperidin-1-ylmethanone
CID 91938550
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 97458753
[5-methoxy-1-[(4-methylphenyl)methyl]triazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 91938542
(1-benzyl-5-methoxytriazol-4-yl)-piperidin-1-ylmethanone
CID 91938610
5-chloro-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid
CID 102544050
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769617
5-chloro-1-[(4-methylphenyl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 71830924
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 46533344
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
CID 55902501
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 78774100

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 91938627) is [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(Cn2nnc(C(=O)N3CCCC3)c2Cl)cc1.
What is the InChIKey of [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PYKXDWXPRYEYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-11-4-6-12(7-5-11)10-20-14(16)13(17-18-20)15(21)19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3.
What are the key properties of [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 304.78 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(4-methylphenyl)methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 91938627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).