3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole

C9H10ClN3S — CID 63385491

IUPAC3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C(C)c1ccsc1
InChIInChI=1S/C9H10ClN3S/c1-6(8-3-4-14-5-8)13-7(2)11-12-9(13)10/h3-6H,1-2H3
InChIKeyKPQUZTRRIQOPKN-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.91
Rot. Bonds2

About 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole

3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole (PubChem CID 63385491) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole
PubChem CID63385491
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C(C)c1ccsc1
InChIInChI=1S/C9H10ClN3S/c1-6(8-3-4-14-5-8)13-7(2)11-12-9(13)10/h3-6H,1-2H3
InChIKeyKPQUZTRRIQOPKN-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole (CID 63385491) is 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole is Cc1nnc(Cl)n1C(C)c1ccsc1.
What is the InChIKey of 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole?
The InChIKey is KPQUZTRRIQOPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c1-6(8-3-4-14-5-8)13-7(2)11-12-9(13)10/h3-6H,1-2H3.
What are the key properties of 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole has a molecular weight of 227.72 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole is sourced from PubChem (CID 63385491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).