1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile

C21H20N4S — CID 58120159

IUPAC1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(SCc2cc(Cn3cncn3)cc(C3(C#N)CC3)c2)cc1
InChIInChI=1S/C21H20N4S/c1-16-2-4-20(5-3-16)26-12-18-8-17(11-25-15-23-14-24-25)9-19(10-18)21(13-22)6-7-21/h2-5,8-10,14-15H,6-7,11-12H2,1H3
InChIKeyZVALIOGTQPXFSJ-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.48
Rot. Bonds6

About 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile

1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 58120159) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID58120159
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile
SMILESCc1ccc(SCc2cc(Cn3cncn3)cc(C3(C#N)CC3)c2)cc1
InChIInChI=1S/C21H20N4S/c1-16-2-4-20(5-3-16)26-12-18-8-17(11-25-15-23-14-24-25)9-19(10-18)21(13-22)6-7-21/h2-5,8-10,14-15H,6-7,11-12H2,1H3
InChIKeyZVALIOGTQPXFSJ-UHFFFAOYSA-N
XLogP4.48
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
2-Methyl-2-[3-phenylsulfanyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 122191585
1-[1-(4-Fluorophenyl)-4,4-dimethyl-1-phenylsulfanylpentan-2-yl]-1,2,4-triazole
CID 145804370
1-[4-(4-Methylphenyl)-3-(4-methylphenyl)sulfanylbutyl]-1,2,4-triazole
CID 164674567
1-[Bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole
CID 166437053
1-Ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111310892
2-methyl-2-[3-methylthiomethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-propiononitrile
CID 19349406
2-methyl-2-[3-methylsulphinylmethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-propiononitrile
CID 19349411
1-[2-Methyl-2-phenyl-1-(phenylsulfanyl)propyl]-1H-1,2,4-triazole
CID 19767958
1-[[2-(Phenylmethylthio)phenyl]methyl]-1H-1,2,4-triazole
CID 20030420
2-[2,4-Bis(methylsulfanyl)phenyl]-2-[(5-chloro-1,2,4-triazol-1-yl)methyl]hexanenitrile
CID 20514028
3-[3-(2-Cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]benzonitrile
CID 23585674

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile (CID 58120159) is 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile is Cc1ccc(SCc2cc(Cn3cncn3)cc(C3(C#N)CC3)c2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is ZVALIOGTQPXFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-16-2-4-20(5-3-16)26-12-18-8-17(11-25-15-23-14-24-25)9-19(10-18)21(13-22)6-7-21/h2-5,8-10,14-15H,6-7,11-12H2,1H3.
What are the key properties of 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile?
1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 360.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 58120159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).