3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole

C13H18ClN3S — CID 63385271

IUPAC3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(CCC)c1cccs1
InChIInChI=1S/C13H18ClN3S/c1-3-6-10(11-8-5-9-18-11)17-12(7-4-2)15-16-13(17)14/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyXYXAMFVQLUVIPQ-UHFFFAOYSA-N
MW283.83 g/mol
LogP4.34
Rot. Bonds6

About 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole

3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole (PubChem CID 63385271) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole
PubChem CID63385271
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(CCC)c1cccs1
InChIInChI=1S/C13H18ClN3S/c1-3-6-10(11-8-5-9-18-11)17-12(7-4-2)15-16-13(17)14/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyXYXAMFVQLUVIPQ-UHFFFAOYSA-N
XLogP4.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-propyl-4-(1-thiophen-2-ylethyl)-1,2,4-triazole
CID 63385085
3-chloro-4-pentan-3-yl-5-propyl-1,2,4-triazole
CID 63384290
2-(chloromethyl)-6-fluoro-1-(1-thiophen-2-ylbutyl)benzimidazole
CID 62378429
4-ethyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
CID 81336128
4-phenyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
CID 63548855
4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole
CID 63389344
methyl 5-amino-2-ethyl-1-(1-thiophen-2-ylbutyl)imidazole-4-carboxylate
CID 103544931
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020
7-methyl-3-(1-thiophen-2-ylbutyl)imidazo[4,5-b]pyridin-2-amine
CID 79288597
5-[1-[(1R)-1-thiophen-2-ylbutyl]triazol-4-yl]pyrimidine
CID 97188240
4-methyl-N-(2-methylpropyl)-1-(1-thiophen-2-ylbutyl)imidazol-2-amine
CID 106565325
N-[[1-(1-thiophen-2-ylbutyl)pyrrolidin-3-yl]methyl]ethanamine
CID 62511490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole (CID 63385271) is 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole is CCCc1nnc(Cl)n1C(CCC)c1cccs1.
What is the InChIKey of 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole?
The InChIKey is XYXAMFVQLUVIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-3-6-10(11-8-5-9-18-11)17-12(7-4-2)15-16-13(17)14/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole?
3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole has a molecular weight of 283.83 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propyl-4-(1-thiophen-2-ylbutyl)-1,2,4-triazole is sourced from PubChem (CID 63385271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).