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

C13H12ClN5S — CID 60941998

IUPAC5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ncc(CNc2cc(Cl)ccc2-n2cncn2)s1
InChIInChI=1S/C13H12ClN5S/c1-9-16-5-11(20-9)6-17-12-4-10(14)2-3-13(12)19-8-15-7-18-19/h2-5,7-8,17H,6H2,1H3
InChIKeyJUSKTKGTLMAONI-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.30
Rot. Bonds4

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

5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 60941998) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID60941998
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1ncc(CNc2cc(Cl)ccc2-n2cncn2)s1
InChIInChI=1S/C13H12ClN5S/c1-9-16-5-11(20-9)6-17-12-4-10(14)2-3-13(12)19-8-15-7-18-19/h2-5,7-8,17H,6H2,1H3
InChIKeyJUSKTKGTLMAONI-UHFFFAOYSA-N
XLogP3.30
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941064
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62742338
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 66410465
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698
3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol
CID 65337859
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 60941998) is 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1ncc(CNc2cc(Cl)ccc2-n2cncn2)s1.
What is the InChIKey of 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is JUSKTKGTLMAONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-9-16-5-11(20-9)6-17-12-4-10(14)2-3-13(12)19-8-15-7-18-19/h2-5,7-8,17H,6H2,1H3.
What are the key properties of 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 305.79 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60941998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).