1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole

C10H10ClN3 — CID 174891258

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H10ClN3/c1-8-12-7-14(13-8)6-9-2-4-10(11)5-3-9/h2-5,7H,6H2,1H3
InChIKeyBDIBBBIBAKYRED-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.29
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole

1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole (PubChem CID 174891258) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole
PubChem CID174891258
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole
SMILESCc1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C10H10ClN3/c1-8-12-7-14(13-8)6-9-2-4-10(11)5-3-9/h2-5,7H,6H2,1H3
InChIKeyBDIBBBIBAKYRED-UHFFFAOYSA-N
XLogP2.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(4-phenylphenyl)methyl]-1,2,4-triazole
CID 141321265
1-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359722
1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83824543
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
1-[(2-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 172850572
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 19582127
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
CID 71979884
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(2,6-dimethylphenoxy)acetamide
CID 46268336
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
CID 53354732

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole (CID 174891258) is 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole is Cc1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole?
The InChIKey is BDIBBBIBAKYRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8-12-7-14(13-8)6-9-2-4-10(11)5-3-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole?
1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole has a molecular weight of 207.66 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 174891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).