3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole

C13H10ClN3S — CID 63385746

IUPAC3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
SMILESClc1nnc(-c2ccccc2)n1Cc1ccsc1
InChIInChI=1S/C13H10ClN3S/c14-13-16-15-12(11-4-2-1-3-5-11)17(13)8-10-6-7-18-9-10/h1-7,9H,8H2
InChIKeyUMCVDUKTRKBANL-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.71
Rot. Bonds3

About 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole

3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole (PubChem CID 63385746) has the molecular formula C13H10ClN3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
PubChem CID63385746
Molecular FormulaC13H10ClN3S
Molecular Weight275.76 g/mol
Exact Mass275.03
IUPAC Name3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
SMILESClc1nnc(-c2ccccc2)n1Cc1ccsc1
InChIInChI=1S/C13H10ClN3S/c14-13-16-15-12(11-4-2-1-3-5-11)17(13)8-10-6-7-18-9-10/h1-7,9H,8H2
InChIKeyUMCVDUKTRKBANL-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 63383428
3-chloro-5-cyclopropyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
CID 63385744
3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole
CID 65245423
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-5-methylpyrazine
CID 63385397
2-[(3-chloro-5-phenyl-1,2,4-triazol-4-yl)methyl]-3-ethylpyridine
CID 82735671
4-benzyl-3-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 4985670
5-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyltetrazole
CID 1253667
3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
CID 63384340
3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245669
3-chloro-4-[(2-methylcyclohexyl)methyl]-5-phenyl-1,2,4-triazole
CID 63385644
2-(2-chloroethyl)-1-(thiophen-3-ylmethyl)benzimidazole
CID 63246452
3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole
CID 106421219

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole (CID 63385746) is 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole is Clc1nnc(-c2ccccc2)n1Cc1ccsc1.
What is the InChIKey of 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
The InChIKey is UMCVDUKTRKBANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S/c14-13-16-15-12(11-4-2-1-3-5-11)17(13)8-10-6-7-18-9-10/h1-7,9H,8H2.
What are the key properties of 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole has a molecular weight of 275.76 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 63385746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).