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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Related Compounds

3-chloro-5-methyl-4-[1-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 63389290
7-chloro-1-(1-thiophen-3-ylethyl)benzimidazol-2-amine
CID 62843686
5-chloro-2-(chloromethyl)-6-fluoro-1-(1-thiophen-3-ylethyl)benzimidazole
CID 66112395
7-chloro-2-(1-chloroethyl)-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843155
5-methyl-2-[(1S)-1-thiophen-3-ylethyl]pyrazol-3-amine
CID 94347044
2-(2-chloroethyl)-5-methyl-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843335
5-methyl-2-(1-thiophen-3-ylethyl)-4H-pyrazol-3-one
CID 86106923
3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 55185163
1-[(1S)-1-thiophen-3-ylethyl]piperazine;dihydrochloride
CID 171280726
2-amino-4,5-dimethyl-1-(1-thiophen-3-ylethyl)pyrrole-3-carbonitrile
CID 62842982
1-[(2-methyltetrazol-5-yl)methyl]-4-[(1R)-1-thiophen-3-ylethyl]piperazine
CID 124625428
2-[[5-oxo-4-(1-thiophen-3-ylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55130069

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).