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

C15H12N4OS — CID 7989372

IUPAC2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C15H12N4OS/c16-8-10-21-15-18-17-14(12-5-2-1-3-6-12)19(15)11-13-7-4-9-20-13/h1-7,9H,10-11H2
InChIKeyZAZQBGPIXNPUNI-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.20
Rot. Bonds5

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

2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 7989372) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID7989372
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2ccccc2)n1Cc1ccco1
InChIInChI=1S/C15H12N4OS/c16-8-10-21-15-18-17-14(12-5-2-1-3-6-12)19(15)11-13-7-4-9-20-13/h1-7,9H,10-11H2
InChIKeyZAZQBGPIXNPUNI-UHFFFAOYSA-N
XLogP3.20
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2531863
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
CID 17440507
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 3271054
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580602
N-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2531837
N'-[2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 2087637
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4019089
1-(5-chlorothiophen-2-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4874890

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 7989372) is 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2ccccc2)n1Cc1ccco1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is ZAZQBGPIXNPUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c16-8-10-21-15-18-17-14(12-5-2-1-3-6-12)19(15)11-13-7-4-9-20-13/h1-7,9H,10-11H2.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 7989372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).