1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole

C9H13N5S — CID 72903851

IUPAC1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole
SMILESCCSCCn1cc(-c2ncc[nH]2)nn1
InChIInChI=1S/C9H13N5S/c1-2-15-6-5-14-7-8(12-13-14)9-10-3-4-11-9/h3-4,7H,2,5-6H2,1H3,(H,10,11)
InChIKeyABMVVCPMSAQFPA-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.42
Rot. Bonds5

About 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole

1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole (PubChem CID 72903851) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole
PubChem CID72903851
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole
SMILESCCSCCn1cc(-c2ncc[nH]2)nn1
InChIInChI=1S/C9H13N5S/c1-2-15-6-5-14-7-8(12-13-14)9-10-3-4-11-9/h3-4,7H,2,5-6H2,1H3,(H,10,11)
InChIKeyABMVVCPMSAQFPA-UHFFFAOYSA-N
XLogP1.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole?
The IUPAC name of 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole (CID 72903851) is 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole is CCSCCn1cc(-c2ncc[nH]2)nn1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole?
The InChIKey is ABMVVCPMSAQFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-2-15-6-5-14-7-8(12-13-14)9-10-3-4-11-9/h3-4,7H,2,5-6H2,1H3,(H,10,11).
What are the key properties of 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole?
1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole has a molecular weight of 223.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-4-(1H-imidazol-2-yl)triazole is sourced from PubChem (CID 72903851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).