4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile

C12H12N4OS — CID 43289942

IUPAC4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCSc2ncn[nH]2)cc1
InChIInChI=1S/C12H12N4OS/c13-8-10-2-4-11(5-3-10)17-6-1-7-18-12-14-9-15-16-12/h2-5,9H,1,6-7H2,(H,14,15,16)
InChIKeyMBOYEEWVOADBQG-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.24
Rot. Bonds6

About 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile

4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile (PubChem CID 43289942) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
PubChem CID43289942
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCSc2ncn[nH]2)cc1
InChIInChI=1S/C12H12N4OS/c13-8-10-2-4-11(5-3-10)17-6-1-7-18-12-14-9-15-16-12/h2-5,9H,1,6-7H2,(H,14,15,16)
InChIKeyMBOYEEWVOADBQG-UHFFFAOYSA-N
XLogP2.24
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid
CID 63099264
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 43290042
5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
CID 105343439
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
CID 88918404
CID 88918404
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
6-[5-(4-cyanophenoxy)pentoxy]pyridine-3-carbonitrile
CID 150538263
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63885411
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808214

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile (CID 43289942) is 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile is N#Cc1ccc(OCCCSc2ncn[nH]2)cc1.
What is the InChIKey of 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile?
The InChIKey is MBOYEEWVOADBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-8-10-2-4-11(5-3-10)17-6-1-7-18-12-14-9-15-16-12/h2-5,9H,1,6-7H2,(H,14,15,16).
What are the key properties of 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile?
4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile has a molecular weight of 260.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzonitrile is sourced from PubChem (CID 43289942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).