4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine

C14H18N4S — CID 126101536

IUPAC4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCSc1nnc(-c2ccncc2)n1CC(C)C
InChIInChI=1S/C14H18N4S/c1-4-9-19-14-17-16-13(18(14)10-11(2)3)12-5-7-15-8-6-12/h4-8,11H,1,9-10H2,2-3H3
InChIKeyHKZVNTKFIYJKAX-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.27
Rot. Bonds6

About 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine

4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 126101536) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID126101536
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCSc1nnc(-c2ccncc2)n1CC(C)C
InChIInChI=1S/C14H18N4S/c1-4-9-19-14-17-16-13(18(14)10-11(2)3)12-5-7-15-8-6-12/h4-8,11H,1,9-10H2,2-3H3
InChIKeyHKZVNTKFIYJKAX-UHFFFAOYSA-N
XLogP3.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 752448
3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2745525
4-[4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 124504805
4-[5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridine
CID 126104250
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45013351
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
4-[5-(2-methoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78827288
N-(2-chlorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005687
4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075244
N-cyclopropyl-N-(2-methylpropyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78900144

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine (CID 126101536) is 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine is C=CCSc1nnc(-c2ccncc2)n1CC(C)C.
What is the InChIKey of 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HKZVNTKFIYJKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-4-9-19-14-17-16-13(18(14)10-11(2)3)12-5-7-15-8-6-12/h4-8,11H,1,9-10H2,2-3H3.
What are the key properties of 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 274.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 126101536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).