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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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).