3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

C16H12ClN5S2 — CID 133331280

IUPAC3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1nc(Sc2nnc(Cc3cccs3)n2C2CC2)ccc1Cl
InChIInChI=1S/C16H12ClN5S2/c17-12-5-6-15(19-13(12)9-18)24-16-21-20-14(22(16)10-3-4-10)8-11-2-1-7-23-11/h1-2,5-7,10H,3-4,8H2
InChIKeyCFHVYDKLINKJCE-UHFFFAOYSA-N
MW373.89 g/mol
LogP4.34
Rot. Bonds5

About 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile

3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (PubChem CID 133331280) has the molecular formula C16H12ClN5S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
PubChem CID133331280
Molecular FormulaC16H12ClN5S2
Molecular Weight373.89 g/mol
Exact Mass373.02
IUPAC Name3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile
SMILESN#Cc1nc(Sc2nnc(Cc3cccs3)n2C2CC2)ccc1Cl
InChIInChI=1S/C16H12ClN5S2/c17-12-5-6-15(19-13(12)9-18)24-16-21-20-14(22(16)10-3-4-10)8-11-2-1-7-23-11/h1-2,5-7,10H,3-4,8H2
InChIKeyCFHVYDKLINKJCE-UHFFFAOYSA-N
XLogP4.34
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile (CID 133331280) is 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is N#Cc1nc(Sc2nnc(Cc3cccs3)n2C2CC2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
The InChIKey is CFHVYDKLINKJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5S2/c17-12-5-6-15(19-13(12)9-18)24-16-21-20-14(22(16)10-3-4-10)8-11-2-1-7-23-11/h1-2,5-7,10H,3-4,8H2.
What are the key properties of 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile?
3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile has a molecular weight of 373.89 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 133331280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).