4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile

C13H16N6S — CID 63882735

IUPAC4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESCC(C)n1c(CN)nnc1SCc1ccnc(C#N)c1
InChIInChI=1S/C13H16N6S/c1-9(2)19-12(7-15)17-18-13(19)20-8-10-3-4-16-11(5-10)6-14/h3-5,9H,7-8,15H2,1-2H3
InChIKeyCBAYYIWSBJUTGR-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.88
Rot. Bonds5

About 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile

4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 63882735) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID63882735
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile
SMILESCC(C)n1c(CN)nnc1SCc1ccnc(C#N)c1
InChIInChI=1S/C13H16N6S/c1-9(2)19-12(7-15)17-18-13(19)20-8-10-3-4-16-11(5-10)6-14/h3-5,9H,7-8,15H2,1-2H3
InChIKeyCBAYYIWSBJUTGR-UHFFFAOYSA-N
XLogP1.88
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile (CID 63882735) is 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile is CC(C)n1c(CN)nnc1SCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is CBAYYIWSBJUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-9(2)19-12(7-15)17-18-13(19)20-8-10-3-4-16-11(5-10)6-14/h3-5,9H,7-8,15H2,1-2H3.
What are the key properties of 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile?
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 288.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63882735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).