1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole

C13H12ClN5 — CID 167749895

IUPAC1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole
SMILESCn1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C13H12ClN5/c1-18-7-6-12(16-18)13-9-19(17-15-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKeyHGYQEPGVFLXVQN-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.38
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole

1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole (PubChem CID 167749895) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole
PubChem CID167749895
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole
SMILESCn1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)n1
InChIInChI=1S/C13H12ClN5/c1-18-7-6-12(16-18)13-9-19(17-15-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKeyHGYQEPGVFLXVQN-UHFFFAOYSA-N
XLogP2.38
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole (CID 167749895) is 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole is Cn1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole?
The InChIKey is HGYQEPGVFLXVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-18-7-6-12(16-18)13-9-19(17-15-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole?
1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole has a molecular weight of 273.73 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(1-methylpyrazol-3-yl)triazole is sourced from PubChem (CID 167749895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).