3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

C10H17N3S — CID 17136406

IUPAC3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCC(C)C
InChIInChI=1S/C10H17N3S/c1-5-6-13-9(4)11-12-10(13)14-7-8(2)3/h5,8H,1,6-7H2,2-4H3
InChIKeyPJOZEZCEAUVSEM-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.52
Rot. Bonds5

About 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17136406) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID17136406
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCC(C)C
InChIInChI=1S/C10H17N3S/c1-5-6-13-9(4)11-12-10(13)14-7-8(2)3/h5,8H,1,6-7H2,2-4H3
InChIKeyPJOZEZCEAUVSEM-UHFFFAOYSA-N
XLogP2.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096172
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 112784313
1-(2,4-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110897566
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
N-carbamoyl-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135637
3-methyl-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47021827
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 17136406) is 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCC(C)C.
What is the InChIKey of 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is PJOZEZCEAUVSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-5-6-13-9(4)11-12-10(13)14-7-8(2)3/h5,8H,1,6-7H2,2-4H3.
What are the key properties of 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 211.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17136406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).