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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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).