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

C12H15N5S — CID 82221800

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1nc(-n2nnc(C#N)c2CC(C)C)sc1C
InChIInChI=1S/C12H15N5S/c1-7(2)5-11-10(6-13)15-16-17(11)12-14-8(3)9(4)18-12/h7H,5H2,1-4H3
InChIKeyHRVBPMJDNANBQE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.41
Rot. Bonds3

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82221800) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82221800
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1nc(-n2nnc(C#N)c2CC(C)C)sc1C
InChIInChI=1S/C12H15N5S/c1-7(2)5-11-10(6-13)15-16-17(11)12-14-8(3)9(4)18-12/h7H,5H2,1-4H3
InChIKeyHRVBPMJDNANBQE-UHFFFAOYSA-N
XLogP2.41
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbonitrile
CID 82221782
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(phenoxymethyl)triazole-4-carbonitrile
CID 94962966
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
5-(2-methylpropyl)-1-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 94962680
1-(5-chloro-2-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82196308
1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
CID 82221450
[1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-propyltriazol-4-yl]methanamine
CID 82221857
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82221848
5-ethyl-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82221019
4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
CID 82198338
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
[1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazol-4-yl]methanamine
CID 82221855

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile (CID 82221800) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile is Cc1nc(-n2nnc(C#N)c2CC(C)C)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is HRVBPMJDNANBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-7(2)5-11-10(6-13)15-16-17(11)12-14-8(3)9(4)18-12/h7H,5H2,1-4H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.41, 3 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)-5-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82221800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).