1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile

C12H14N6 — CID 79250965

IUPAC1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNc1ccnc(Cn2cnc(C#N)n2)c1
InChIInChI=1S/C12H14N6/c1-2-4-14-10-3-5-15-11(6-10)8-18-9-16-12(7-13)17-18/h3,5-6,9H,2,4,8H2,1H3,(H,14,15)
InChIKeyQTFWNLDWRXRGRV-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.41
Rot. Bonds5

About 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile

1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 79250965) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID79250965
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNc1ccnc(Cn2cnc(C#N)n2)c1
InChIInChI=1S/C12H14N6/c1-2-4-14-10-3-5-15-11(6-10)8-18-9-16-12(7-13)17-18/h3,5-6,9H,2,4,8H2,1H3,(H,14,15)
InChIKeyQTFWNLDWRXRGRV-UHFFFAOYSA-N
XLogP1.41
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile (CID 79250965) is 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile is CCCNc1ccnc(Cn2cnc(C#N)n2)c1.
What is the InChIKey of 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is QTFWNLDWRXRGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-2-4-14-10-3-5-15-11(6-10)8-18-9-16-12(7-13)17-18/h3,5-6,9H,2,4,8H2,1H3,(H,14,15).
What are the key properties of 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile?
1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 242.29 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(propylamino)-2-pyridinyl]methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79250965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).