3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole

C14H19N3OS — CID 3140465

IUPAC3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C14H19N3OS/c1-4-5-10-19-14-16-15-13(17(14)2)11-6-8-12(18-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyBEZMPZHXXHOHJX-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.38
Rot. Bonds6

About 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole

3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 3140465) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID3140465
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCCCCSc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C14H19N3OS/c1-4-5-10-19-14-16-15-13(17(14)2)11-6-8-12(18-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyBEZMPZHXXHOHJX-UHFFFAOYSA-N
XLogP3.38
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
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 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 3140465) is 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is CCCCSc1nnc(-c2ccc(OC)cc2)n1C.
What is the InChIKey of 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is BEZMPZHXXHOHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-5-10-19-14-16-15-13(17(14)2)11-6-8-12(18-3)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3140465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).