1-(3-methylsulfanylpropyl)-1,2,4-triazole

C6H11N3S — CID 115651022

IUPAC1-(3-methylsulfanylpropyl)-1,2,4-triazole
SMILESCSCCCn1cncn1
InChIInChI=1S/C6H11N3S/c1-10-4-2-3-9-6-7-5-8-9/h5-6H,2-4H2,1H3
InChIKeySICNXYFDJNOOOD-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.03
Rot. Bonds4

About 1-(3-methylsulfanylpropyl)-1,2,4-triazole

1-(3-methylsulfanylpropyl)-1,2,4-triazole (PubChem CID 115651022) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-1,2,4-triazole
PubChem CID115651022
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name1-(3-methylsulfanylpropyl)-1,2,4-triazole
SMILESCSCCCn1cncn1
InChIInChI=1S/C6H11N3S/c1-10-4-2-3-9-6-7-5-8-9/h5-6H,2-4H2,1H3
InChIKeySICNXYFDJNOOOD-UHFFFAOYSA-N
XLogP1.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
1-(2-ethylsulfanylethyl)-1,2,4-triazole
CID 115773467
10-(1,2,4-triazol-1-yl)decan-1-amine
CID 19742667
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
1-(3-ethylsulfonylpropyl)-1,2,4-triazole
CID 65097350
2-hydroxy-4-methylsulfanyl-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]butan-1-one
CID 70788378
2-(1,2,4-triazol-1-yl)ethanamine
CID 3039957
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
6-(1,2,4-triazol-1-yl)hex-2-en-1-ol
CID 70383221
2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid
CID 140992909

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-1,2,4-triazole?
The IUPAC name of 1-(3-methylsulfanylpropyl)-1,2,4-triazole (CID 115651022) is 1-(3-methylsulfanylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-1,2,4-triazole is CSCCCn1cncn1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-1,2,4-triazole?
The InChIKey is SICNXYFDJNOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-10-4-2-3-9-6-7-5-8-9/h5-6H,2-4H2,1H3.
What are the key properties of 1-(3-methylsulfanylpropyl)-1,2,4-triazole?
1-(3-methylsulfanylpropyl)-1,2,4-triazole has a molecular weight of 157.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115651022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).