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

C15H15N5S — CID 62921467

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H15N5S/c16-8-13-11(2-1-7-17-13)9-21-15-19-18-14(10-3-4-10)20(15)12-5-6-12/h1-2,7,10,12H,3-6,9H2
InChIKeyPMYAWSPUHAHMNN-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.05
Rot. Bonds5

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

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile (PubChem CID 62921467) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile
PubChem CID62921467
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H15N5S/c16-8-13-11(2-1-7-17-13)9-21-15-19-18-14(10-3-4-10)20(15)12-5-6-12/h1-2,7,10,12H,3-6,9H2
InChIKeyPMYAWSPUHAHMNN-UHFFFAOYSA-N
XLogP3.05
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile (CID 62921467) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile is N#Cc1ncccc1CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile?
The InChIKey is PMYAWSPUHAHMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c16-8-13-11(2-1-7-17-13)9-21-15-19-18-14(10-3-4-10)20(15)12-5-6-12/h1-2,7,10,12H,3-6,9H2.
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile has a molecular weight of 297.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62921467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).