5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile

C16H15N5S — CID 94962680

IUPAC5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
SMILESCC(C)Cc1c(C#N)nnn1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H15N5S/c1-11(2)8-15-13(9-17)19-20-21(15)16-18-14(10-22-16)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3
InChIKeyUGYOIXRCCYKBHR-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.46
Rot. Bonds4

About 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile

5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile (PubChem CID 94962680) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
PubChem CID94962680
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
SMILESCC(C)Cc1c(C#N)nnn1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H15N5S/c1-11(2)8-15-13(9-17)19-20-21(15)16-18-14(10-22-16)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3
InChIKeyUGYOIXRCCYKBHR-UHFFFAOYSA-N
XLogP3.46
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82221199
[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)-5-propyltriazole-4-carbaldehyde
CID 82221203
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
1-(4-methyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbonitrile
CID 82221022
1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82196308
4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
CID 82198338
[5-cyclobutyl-1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 94962689
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220860
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 142753808
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile (CID 94962680) is 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile is CC(C)Cc1c(C#N)nnn1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile?
The InChIKey is UGYOIXRCCYKBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-11(2)8-15-13(9-17)19-20-21(15)16-18-14(10-22-16)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile?
5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile has a molecular weight of 309.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 94962680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).