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

C9H9N5S — CID 35104060

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCc1nc(Cn2cnc(C#N)n2)cs1
InChIInChI=1S/C9H9N5S/c1-2-9-12-7(5-15-9)4-14-6-11-8(3-10)13-14/h5-6H,2,4H2,1H3
InChIKeyCTQGYOPHQMXSMC-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.22
Rot. Bonds3

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 35104060) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID35104060
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCc1nc(Cn2cnc(C#N)n2)cs1
InChIInChI=1S/C9H9N5S/c1-2-9-12-7(5-15-9)4-14-6-11-8(3-10)13-14/h5-6H,2,4H2,1H3
InChIKeyCTQGYOPHQMXSMC-UHFFFAOYSA-N
XLogP1.22
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53573122
2-Propyl-4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53587788
2-Propan-2-yl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 53603957
4-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 53613920
2-Propyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 56781100
2-Propan-2-yl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 72043963
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 50954365
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 56706870
4-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-2-(methylsulfonylmethyl)-1,3-thiazole
CID 71859151
1-[(4-Tert-butyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 71972043
4-[(3,5-Dibromo-1,2,4-triazol-1-yl)methyl]-1,3-thiazole
CID 71979618
1-butyl-5-(2-methoxyethyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
CID 72886790

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 35104060) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is CCc1nc(Cn2cnc(C#N)n2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is CTQGYOPHQMXSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c1-2-9-12-7(5-15-9)4-14-6-11-8(3-10)13-14/h5-6H,2,4H2,1H3.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 219.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 35104060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).