1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile

C15H13N5OS — CID 94962966

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile
SMILESCc1nc(-n2nnc(C#N)c2COc2ccccc2)sc1C
InChIInChI=1S/C15H13N5OS/c1-10-11(2)22-15(17-10)20-14(13(8-16)18-19-20)9-21-12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyRBVJCZWPRHKQRH-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.79
Rot. Bonds4

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile (PubChem CID 94962966) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile
PubChem CID94962966
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile
SMILESCc1nc(-n2nnc(C#N)c2COc2ccccc2)sc1C
InChIInChI=1S/C15H13N5OS/c1-10-11(2)22-15(17-10)20-14(13(8-16)18-19-20)9-21-12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyRBVJCZWPRHKQRH-UHFFFAOYSA-N
XLogP2.79
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile (CID 94962966) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile is Cc1nc(-n2nnc(C#N)c2COc2ccccc2)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile?
The InChIKey is RBVJCZWPRHKQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-10-11(2)22-15(17-10)20-14(13(8-16)18-19-20)9-21-12-6-4-3-5-7-12/h3-7H,9H2,1-2H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile is sourced from PubChem (CID 94962966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).