3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C15H12N4OS — CID 7416421

IUPAC3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2cccc(C#N)c2)nnc1-c1ccco1
InChIInChI=1S/C15H12N4OS/c1-19-14(13-6-3-7-20-13)17-18-15(19)21-10-12-5-2-4-11(8-12)9-16/h2-8H,10H2,1H3
InChIKeyQHFGEWKQYSLQMQ-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.24
Rot. Bonds4

About 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 7416421) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID7416421
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2cccc(C#N)c2)nnc1-c1ccco1
InChIInChI=1S/C15H12N4OS/c1-19-14(13-6-3-7-20-13)17-18-15(19)21-10-12-5-2-4-11(8-12)9-16/h2-8H,10H2,1H3
InChIKeyQHFGEWKQYSLQMQ-UHFFFAOYSA-N
XLogP3.24
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7816891
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
6-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 18167851
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793903
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 7416421) is 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cn1c(SCc2cccc(C#N)c2)nnc1-c1ccco1.
What is the InChIKey of 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is QHFGEWKQYSLQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-19-14(13-6-3-7-20-13)17-18-15(19)21-10-12-5-2-4-11(8-12)9-16/h2-8H,10H2,1H3.
What are the key properties of 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7416421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).