4-benzyl-3-chloro-1,2,4-triazole

C9H8ClN3 — CID 63384679

IUPAC4-benzyl-3-chloro-1,2,4-triazole
SMILESClc1nncn1Cc1ccccc1
InChIInChI=1S/C9H8ClN3/c10-9-12-11-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyNAVQHWPEKVOZQS-UHFFFAOYSA-N
MW193.64 g/mol
LogP1.98
Rot. Bonds2

About 4-benzyl-3-chloro-1,2,4-triazole

4-benzyl-3-chloro-1,2,4-triazole (PubChem CID 63384679) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 4-benzyl-3-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-chloro-1,2,4-triazole
PubChem CID63384679
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name4-benzyl-3-chloro-1,2,4-triazole
SMILESClc1nncn1Cc1ccccc1
InChIInChI=1S/C9H8ClN3/c10-9-12-11-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyNAVQHWPEKVOZQS-UHFFFAOYSA-N
XLogP1.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
CID 63385384
4-benzyl-3-(2-phenylethyl)-1,2,4-triazole
CID 141167274
3-chloro-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 63383373
4-benzyl-3-isocyanato-1,2,4-triazole
CID 83383120
4-[(3,4-dichlorophenyl)methyl]-3-(2-phenylethyl)-1,2,4-triazole
CID 141167255
1-benzyl-2-chloroimidazole
CID 11629752
3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
CID 63385773
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
4-[(3-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83897709
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
1-benzyl-5-chlorotetrazole
CID 46835417

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-chloro-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-chloro-1,2,4-triazole (CID 63384679) is 4-benzyl-3-chloro-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-chloro-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-chloro-1,2,4-triazole is Clc1nncn1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-chloro-1,2,4-triazole?
The InChIKey is NAVQHWPEKVOZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-9-12-11-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 4-benzyl-3-chloro-1,2,4-triazole?
4-benzyl-3-chloro-1,2,4-triazole has a molecular weight of 193.64 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-chloro-1,2,4-triazole is sourced from PubChem (CID 63384679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).