1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile

C9H11N7S — CID 80607914

IUPAC1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNc1nnc(Cn2cnc(C#N)n2)s1
InChIInChI=1S/C9H11N7S/c1-2-3-11-9-14-13-8(17-9)5-16-6-12-7(4-10)15-16/h6H,2-3,5H2,1H3,(H,11,14)
InChIKeyQVYPDQCTNNCUKG-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.87
Rot. Bonds5

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

1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 80607914) has the molecular formula C9H11N7S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID80607914
Molecular FormulaC9H11N7S
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNc1nnc(Cn2cnc(C#N)n2)s1
InChIInChI=1S/C9H11N7S/c1-2-3-11-9-14-13-8(17-9)5-16-6-12-7(4-10)15-16/h6H,2-3,5H2,1H3,(H,11,14)
InChIKeyQVYPDQCTNNCUKG-UHFFFAOYSA-N
XLogP0.87
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile (CID 80607914) is 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile is CCCNc1nnc(Cn2cnc(C#N)n2)s1.
What is the InChIKey of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is QVYPDQCTNNCUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7S/c1-2-3-11-9-14-13-8(17-9)5-16-6-12-7(4-10)15-16/h6H,2-3,5H2,1H3,(H,11,14).
What are the key properties of 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 249.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 80607914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).