3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C13H10Cl2N4S — CID 79419981

IUPAC3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1csc(CNc2cccc(Cl)c2-n2cncn2)c1
InChIInChI=1S/C13H10Cl2N4S/c14-9-4-10(20-6-9)5-17-12-3-1-2-11(15)13(12)19-8-16-7-18-19/h1-4,6-8,17H,5H2
InChIKeyTZQGTHNUBZKTTH-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.25
Rot. Bonds4

About 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 79419981) has the molecular formula C13H10Cl2N4S and a molecular weight of 325.22 g/mol. Its IUPAC name is 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID79419981
Molecular FormulaC13H10Cl2N4S
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC Name3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1csc(CNc2cccc(Cl)c2-n2cncn2)c1
InChIInChI=1S/C13H10Cl2N4S/c14-9-4-10(20-6-9)5-17-12-3-1-2-11(15)13(12)19-8-16-7-18-19/h1-4,6-8,17H,5H2
InChIKeyTZQGTHNUBZKTTH-UHFFFAOYSA-N
XLogP4.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 79419981) is 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Clc1csc(CNc2cccc(Cl)c2-n2cncn2)c1.
What is the InChIKey of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is TZQGTHNUBZKTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4S/c14-9-4-10(20-6-9)5-17-12-3-1-2-11(15)13(12)19-8-16-7-18-19/h1-4,6-8,17H,5H2.
What are the key properties of 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 325.22 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 79419981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).