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

C10H11N5S — CID 33347409

IUPAC1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCc1nc(Cn2cnc(C#N)n2)cs1
InChIInChI=1S/C10H11N5S/c1-2-3-10-13-8(6-16-10)5-15-7-12-9(4-11)14-15/h6-7H,2-3,5H2,1H3
InChIKeyXZBJVHWWYVFKMR-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.61
Rot. Bonds4

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

1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 33347409) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID33347409
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCc1nc(Cn2cnc(C#N)n2)cs1
InChIInChI=1S/C10H11N5S/c1-2-3-10-13-8(6-16-10)5-15-7-12-9(4-11)14-15/h6-7H,2-3,5H2,1H3
InChIKeyXZBJVHWWYVFKMR-UHFFFAOYSA-N
XLogP1.61
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.61
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
2-Tert-butyl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 53612039
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
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-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 33347409) is 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is CCCc1nc(Cn2cnc(C#N)n2)cs1.
What is the InChIKey of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is XZBJVHWWYVFKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-2-3-10-13-8(6-16-10)5-15-7-12-9(4-11)14-15/h6-7H,2-3,5H2,1H3.
What are the key properties of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 233.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 33347409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).