3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole

C10H10ClN3 — CID 43166779

IUPAC3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(Cc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C10H10ClN3/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyQEXAATUILWZHEJ-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.36
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole

3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 43166779) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole
PubChem CID43166779
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(Cc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C10H10ClN3/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyQEXAATUILWZHEJ-UHFFFAOYSA-N
XLogP2.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole (CID 43166779) is 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole is Cc1nc(Cc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is QEXAATUILWZHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3,(H,12,13,14).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole?
3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 207.66 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 43166779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).