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

C13H13N5S — CID 71968064

IUPACN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCc1csc(CNc2cccc(-n3cnnc3)c2)n1
InChIInChI=1S/C13H13N5S/c1-10-7-19-13(17-10)6-14-11-3-2-4-12(5-11)18-8-15-16-9-18/h2-5,7-9,14H,6H2,1H3
InChIKeyWBWYTINCPKPMSZ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.64
Rot. Bonds4

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

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 71968064) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID71968064
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCc1csc(CNc2cccc(-n3cnnc3)c2)n1
InChIInChI=1S/C13H13N5S/c1-10-7-19-13(17-10)6-14-11-3-2-4-12(5-11)18-8-15-16-9-18/h2-5,7-9,14H,6H2,1H3
InChIKeyWBWYTINCPKPMSZ-UHFFFAOYSA-N
XLogP2.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 71968064) is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is Cc1csc(CNc2cccc(-n3cnnc3)c2)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is WBWYTINCPKPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-10-7-19-13(17-10)6-14-11-3-2-4-12(5-11)18-8-15-16-9-18/h2-5,7-9,14H,6H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 271.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 71968064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).