N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline

C13H10BrClN4S — CID 102832473

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESClc1sc(CNc2cccc(-n3cnnc3)c2)cc1Br
InChIInChI=1S/C13H10BrClN4S/c14-12-5-11(20-13(12)15)6-16-9-2-1-3-10(4-9)19-7-17-18-8-19/h1-5,7-8,16H,6H2
InChIKeyCTNUDIVKUPYHEB-UHFFFAOYSA-N
MW369.68 g/mol
LogP4.36
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 102832473) has the molecular formula C13H10BrClN4S and a molecular weight of 369.68 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID102832473
Molecular FormulaC13H10BrClN4S
Molecular Weight369.68 g/mol
Exact Mass367.95
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESClc1sc(CNc2cccc(-n3cnnc3)c2)cc1Br
InChIInChI=1S/C13H10BrClN4S/c14-12-5-11(20-13(12)15)6-16-9-2-1-3-10(4-9)19-7-17-18-8-19/h1-5,7-8,16H,6H2
InChIKeyCTNUDIVKUPYHEB-UHFFFAOYSA-N
XLogP4.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 102832473) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is Clc1sc(CNc2cccc(-n3cnnc3)c2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is CTNUDIVKUPYHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4S/c14-12-5-11(20-13(12)15)6-16-9-2-1-3-10(4-9)19-7-17-18-8-19/h1-5,7-8,16H,6H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 369.68 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 102832473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).