4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole

C14H17ClN4 — CID 95180464

IUPAC4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCc1nnc([C@@H]2CCCN2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4/c1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-9H2,1H3/t13-/m0/s1
InChIKeyVJEBLYRZZRUHKU-ZDUSSCGKSA-N
MW276.77 g/mol
LogP2.71
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole

4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 95180464) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID95180464
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCc1nnc([C@@H]2CCCN2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4/c1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-9H2,1H3/t13-/m0/s1
InChIKeyVJEBLYRZZRUHKU-ZDUSSCGKSA-N
XLogP2.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
CID 159433170
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
1-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-ylimidazole
CID 57420134
1-benzyl-6-chloro-2-pyrrolidin-2-ylbenzimidazole
CID 46311065
6-chloro-3-pyrrolidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 84750911
4-(4-chlorophenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
CID 82480433
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 76583006
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
CID 53486842
2-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
CID 154883622
6-chloro-3-piperidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 117139170

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole (CID 95180464) is 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole is Cc1nnc([C@@H]2CCCN2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is VJEBLYRZZRUHKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-9H2,1H3/t13-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole?
4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 276.77 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 95180464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).