[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine

C16H17N5S — CID 94962689

IUPAC[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2nc(-c3ccccc3)cs2)c1C1CCC1
InChIInChI=1S/C16H17N5S/c17-9-13-15(12-7-4-8-12)21(20-19-13)16-18-14(10-22-16)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9,17H2
InChIKeyUYEBOMZVOSBUKS-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.12
Rot. Bonds4

About [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine

[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine (PubChem CID 94962689) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
PubChem CID94962689
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
SMILESNCc1nnn(-c2nc(-c3ccccc3)cs2)c1C1CCC1
InChIInChI=1S/C16H17N5S/c17-9-13-15(12-7-4-8-12)21(20-19-13)16-18-14(10-22-16)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9,17H2
InChIKeyUYEBOMZVOSBUKS-UHFFFAOYSA-N
XLogP3.12
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-phenyl-1,3-thiazol-2-yl)-5-propan-2-yltriazol-4-yl]methanol
CID 82221204
[1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82221219
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
1-(4-phenyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbaldehyde
CID 82221203
[4-(2-cyclobutyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 64986273
[5-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82221862
5-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82221199
[(2S)-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanol
CID 133371791
[5-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221731
1-(4-phenyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 4208594
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
CID 82200012
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
CID 82195258

Frequently Asked Questions

What is the IUPAC name of [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The IUPAC name of [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine (CID 94962689) is [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The canonical SMILES for [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine is NCc1nnn(-c2nc(-c3ccccc3)cs2)c1C1CCC1.
What is the InChIKey of [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine?
The InChIKey is UYEBOMZVOSBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c17-9-13-15(12-7-4-8-12)21(20-19-13)16-18-14(10-22-16)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9,17H2.
What are the key properties of [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine?
[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine has a molecular weight of 311.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine is sourced from PubChem (CID 94962689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).