1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

C9H9N5S — CID 79025549

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(Cn2cnc(C#N)n2)sc1C
InChIInChI=1S/C9H9N5S/c1-6-7(2)15-9(12-6)4-14-5-11-8(3-10)13-14/h5H,4H2,1-2H3
InChIKeyOCGRHDYNXFGZLB-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.27
Rot. Bonds2

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 79025549) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID79025549
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nc(Cn2cnc(C#N)n2)sc1C
InChIInChI=1S/C9H9N5S/c1-6-7(2)15-9(12-6)4-14-5-11-8(3-10)13-14/h5H,4H2,1-2H3
InChIKeyOCGRHDYNXFGZLB-UHFFFAOYSA-N
XLogP1.27
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 79025549) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is Cc1nc(Cn2cnc(C#N)n2)sc1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is OCGRHDYNXFGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-6-7(2)15-9(12-6)4-14-5-11-8(3-10)13-14/h5H,4H2,1-2H3.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 219.27 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79025549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).