3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

C10H7ClN6OS — CID 55114948

IUPAC3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2c(Cl)ccc3scnc23)n1
InChIInChI=1S/C10H7ClN6OS/c11-4-1-2-5-7(13-3-19-5)6(4)14-9(18)8-15-10(12)17-16-8/h1-3H,(H,14,18)(H3,12,15,16,17)
InChIKeyKQMWYQITPGQBSD-UHFFFAOYSA-N
MW294.73 g/mol
LogP1.90
Rot. Bonds2

About 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55114948) has the molecular formula C10H7ClN6OS and a molecular weight of 294.73 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID55114948
Molecular FormulaC10H7ClN6OS
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Name3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2c(Cl)ccc3scnc23)n1
InChIInChI=1S/C10H7ClN6OS/c11-4-1-2-5-7(13-3-19-5)6(4)14-9(18)8-15-10(12)17-16-8/h1-3H,(H,14,18)(H3,12,15,16,17)
InChIKeyKQMWYQITPGQBSD-UHFFFAOYSA-N
XLogP1.90
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 43699875
4-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-2-fluorobenzamide
CID 107793809
3-bromo-4-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 107999354
3-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)pyridine-4-carboxamide
CID 66483517
2-bromo-5-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 102979089
3-bromo-5-chloro-N-(5-chloro-1,3-benzothiazol-4-yl)benzamide
CID 107951874
N-(5-chloro-1,3-benzothiazol-4-yl)-2-fluoro-3-methylbenzamide
CID 81481599
3-amino-N-(3,5-dichloro-4-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 107680298
tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate
CID 65142628
N-(5-chloro-1,3-benzothiazol-4-yl)-4-fluoro-2-iodobenzamide
CID 102979090
2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
CID 43699874
6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid
CID 60942033

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 55114948) is 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)Nc2c(Cl)ccc3scnc23)n1.
What is the InChIKey of 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is KQMWYQITPGQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN6OS/c11-4-1-2-5-7(13-3-19-5)6(4)14-9(18)8-15-10(12)17-16-8/h1-3H,(H,14,18)(H3,12,15,16,17).
What are the key properties of 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 294.73 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55114948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).