5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine

C16H13N5S — CID 27245430

IUPAC5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
SMILESCc1ccc(-n2nnc(-c3nc4ccccc4s3)c2N)cc1
InChIInChI=1S/C16H13N5S/c1-10-6-8-11(9-7-10)21-15(17)14(19-20-21)16-18-12-4-2-3-5-13(12)22-16/h2-9H,17H2,1H3
InChIKeyVIMILZCKRFHRMT-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.43
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine

5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine (PubChem CID 27245430) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
PubChem CID27245430
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
SMILESCc1ccc(-n2nnc(-c3nc4ccccc4s3)c2N)cc1
InChIInChI=1S/C16H13N5S/c1-10-6-8-11(9-7-10)21-15(17)14(19-20-21)16-18-12-4-2-3-5-13(12)22-16/h2-9H,17H2,1H3
InChIKeyVIMILZCKRFHRMT-UHFFFAOYSA-N
XLogP3.43
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-p-Tolyl-tetrazol-2-ylmethyl)-benzothiazole
CID 651908
1-(Benzo[d]thiazol-2-yl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 756028
2-(1-(p-tolyl)-1H-tetrazol-5-yl)benzo[d]thiazole
CID 2140190
US8754233, 4-Benzothiazol-2-yl-5-phenyl-1H-pyrazol-3-ylamine
CID 28285645
5-(4-Aminophenyl)-4-benzothiazol-2-YL-2H-pyrazol-3-ylamine
CID 66768358
6-(1,3-Benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 24204201
US8754233, 4-Benzothiazol-2-yl-N5-ethyl-1H-pyrazole-3,5-diamine
CID 66768438
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-amine
CID 1965197
4-[1-(1,3-benzothiazol-2-yl)tetrazol-5-yl]-N,N-dimethylaniline
CID 155522072
2-(5-Phenyltetrazol-1-yl)-1,3-benzothiazole
CID 155523015
2-[5-(4-Methylphenyl)tetrazol-1-yl]-1,3-benzothiazole
CID 155532885
1-(3,4-dimethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-1,2,3-triazol-5-amine
CID 22423934

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine (CID 27245430) is 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine is Cc1ccc(-n2nnc(-c3nc4ccccc4s3)c2N)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine?
The InChIKey is VIMILZCKRFHRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-10-6-8-11(9-7-10)21-15(17)14(19-20-21)16-18-12-4-2-3-5-13(12)22-16/h2-9H,17H2,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine?
5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine has a molecular weight of 307.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine is sourced from PubChem (CID 27245430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).