2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C15H18N4S2 — CID 2623466

IUPAC2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C15H18N4S2/c16-8-10-21-15-18-17-14(11-13-7-4-9-20-13)19(15)12-5-2-1-3-6-12/h4,7,9,12H,1-3,5-6,10-11H2
InChIKeyAADVYOLRSYCRNH-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.05
Rot. Bonds5

About 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2623466) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2623466
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(Cc2cccs2)n1C1CCCCC1
InChIInChI=1S/C15H18N4S2/c16-8-10-21-15-18-17-14(11-13-7-4-9-20-13)19(15)12-5-2-1-3-6-12/h4,7,9,12H,1-3,5-6,10-11H2
InChIKeyAADVYOLRSYCRNH-UHFFFAOYSA-N
XLogP4.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2623466) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is AADVYOLRSYCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c16-8-10-21-15-18-17-14(11-13-7-4-9-20-13)19(15)12-5-2-1-3-6-12/h4,7,9,12H,1-3,5-6,10-11H2.
What are the key properties of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 318.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2623466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).