1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile

C11H14N6S — CID 82221450

IUPAC1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1nnc(C(C)C)s1
InChIInChI=1S/C11H14N6S/c1-4-5-9-8(6-12)13-16-17(9)11-15-14-10(18-11)7(2)3/h7H,4-5H2,1-3H3
InChIKeyFLNPCPGWRGHXNN-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.07
Rot. Bonds4

About 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile

1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile (PubChem CID 82221450) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
PubChem CID82221450
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1nnc(C(C)C)s1
InChIInChI=1S/C11H14N6S/c1-4-5-9-8(6-12)13-16-17(9)11-15-14-10(18-11)7(2)3/h7H,4-5H2,1-3H3
InChIKeyFLNPCPGWRGHXNN-UHFFFAOYSA-N
XLogP2.07
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbonitrile
CID 82221782
1-(4-methyl-1,3-thiazol-2-yl)-5-propyltriazole-4-carbonitrile
CID 82221022
5-butyl-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carbonitrile
CID 82221558
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
[5-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanol
CID 82221452
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82221800
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
5-butyl-1-propan-2-yltriazole-4-carbonitrile
CID 69381786

Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile (CID 82221450) is 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile is CCCc1c(C#N)nnn1-c1nnc(C(C)C)s1.
What is the InChIKey of 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
The InChIKey is FLNPCPGWRGHXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-4-5-9-8(6-12)13-16-17(9)11-15-14-10(18-11)7(2)3/h7H,4-5H2,1-3H3.
What are the key properties of 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile?
1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile has a molecular weight of 262.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82221450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).