3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline

C15H15N5S — CID 82221747

IUPAC3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline
SMILESNc1cccc(-c2cnnn2-c2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H15N5S/c16-11-5-3-4-10(8-11)13-9-17-19-20(13)15-18-12-6-1-2-7-14(12)21-15/h3-5,8-9H,1-2,6-7,16H2
InChIKeyPNCHQBRVRQZBGZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.85
Rot. Bonds2

About 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline

3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline (PubChem CID 82221747) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline
PubChem CID82221747
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline
SMILESNc1cccc(-c2cnnn2-c2nc3c(s2)CCCC3)c1
InChIInChI=1S/C15H15N5S/c16-11-5-3-4-10(8-11)13-9-17-19-20(13)15-18-12-6-1-2-7-14(12)21-15/h3-5,8-9H,1-2,6-7,16H2
InChIKeyPNCHQBRVRQZBGZ-UHFFFAOYSA-N
XLogP2.85
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methyl-1,3-thiazol-2-yl)triazol-4-yl]aniline
CID 82221182
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
CID 82222193
[5-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221731
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinan-2-one
CID 115371059
[5-(2-methylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221732
3-(7-methyl-5,6-dihydroimidazo[1,2-a]pyridin-3-yl)aniline
CID 143707301
4-(3-phenyltriazol-4-yl)aniline
CID 53485501
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine;hydroiodide
CID 11659373
3-(3-aminophenyl)aniline;sulfane
CID 175159845
2-(3,6-dichloro-1H-pyridazin-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 175863191
2-methyl-4-(3-phenyltriazol-4-yl)aniline
CID 114689600
3-(6-chloroimidazo[1,2-b]pyridazin-3-yl)aniline
CID 58857683

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline?
The IUPAC name of 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline (CID 82221747) is 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline.
What is the SMILES notation for 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline?
The canonical SMILES for 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline is Nc1cccc(-c2cnnn2-c2nc3c(s2)CCCC3)c1.
What is the InChIKey of 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline?
The InChIKey is PNCHQBRVRQZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c16-11-5-3-4-10(8-11)13-9-17-19-20(13)15-18-12-6-1-2-7-14(12)21-15/h3-5,8-9H,1-2,6-7,16H2.
What are the key properties of 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline?
3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline has a molecular weight of 297.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]aniline is sourced from PubChem (CID 82221747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).