5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile

C11H16N4S — CID 112784313

IUPAC5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESC=CCn1c(C)nnc1SCCCCC#N
InChIInChI=1S/C11H16N4S/c1-3-8-15-10(2)13-14-11(15)16-9-6-4-5-7-12/h3H,1,4-6,8-9H2,2H3
InChIKeySBRJFXDZNUDUAH-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.56
Rot. Bonds7

About 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile

5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (PubChem CID 112784313) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
PubChem CID112784313
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
SMILESC=CCn1c(C)nnc1SCCCCC#N
InChIInChI=1S/C11H16N4S/c1-3-8-15-10(2)13-14-11(15)16-9-6-4-5-7-12/h3H,1,4-6,8-9H2,2H3
InChIKeySBRJFXDZNUDUAH-UHFFFAOYSA-N
XLogP2.56
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78762826
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
CID 112775926
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096172
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 51140897
N-carbamoyl-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135637
3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60603452
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
5-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112778208
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The IUPAC name of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile (CID 112784313) is 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is C=CCn1c(C)nnc1SCCCCC#N.
What is the InChIKey of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
The InChIKey is SBRJFXDZNUDUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-3-8-15-10(2)13-14-11(15)16-9-6-4-5-7-12/h3H,1,4-6,8-9H2,2H3.
What are the key properties of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile?
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile has a molecular weight of 236.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 112784313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).