3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline

C15H15ClN4S — CID 43726239

IUPAC3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(C(C)Nc2cccc(Cl)c2-n2cncn2)s1
InChIInChI=1S/C15H15ClN4S/c1-10-6-7-14(21-10)11(2)19-13-5-3-4-12(16)15(13)20-9-17-8-18-20/h3-9,11,19H,1-2H3
InChIKeyZNSWTEBNADXQIZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.46
Rot. Bonds4

About 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43726239) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43726239
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC Name3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(C(C)Nc2cccc(Cl)c2-n2cncn2)s1
InChIInChI=1S/C15H15ClN4S/c1-10-6-7-14(21-10)11(2)19-13-5-3-4-12(16)15(13)20-9-17-8-18-20/h3-9,11,19H,1-2H3
InChIKeyZNSWTEBNADXQIZ-UHFFFAOYSA-N
XLogP4.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline (CID 43726239) is 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1ccc(C(C)Nc2cccc(Cl)c2-n2cncn2)s1.
What is the InChIKey of 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ZNSWTEBNADXQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-10-6-7-14(21-10)11(2)19-13-5-3-4-12(16)15(13)20-9-17-8-18-20/h3-9,11,19H,1-2H3.
What are the key properties of 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 318.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43726239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).