3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C13H15Cl3N4S — CID 7746498

IUPAC3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2c(Cl)ccc(Cl)c2Cl)n1N
InChIInChI=1S/C13H15Cl3N4S/c1-2-3-4-11-18-19-13(20(11)17)21-7-8-9(14)5-6-10(15)12(8)16/h5-6H,2-4,7,17H2,1H3
InChIKeyBCDIHZPRPDSJCX-UHFFFAOYSA-N
MW365.72 g/mol
LogP4.59
Rot. Bonds6

About 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7746498) has the molecular formula C13H15Cl3N4S and a molecular weight of 365.72 g/mol. Its IUPAC name is 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7746498
Molecular FormulaC13H15Cl3N4S
Molecular Weight365.72 g/mol
Exact Mass364.01
IUPAC Name3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2c(Cl)ccc(Cl)c2Cl)n1N
InChIInChI=1S/C13H15Cl3N4S/c1-2-3-4-11-18-19-13(20(11)17)21-7-8-9(14)5-6-10(15)12(8)16/h5-6H,2-4,7,17H2,1H3
InChIKeyBCDIHZPRPDSJCX-UHFFFAOYSA-N
XLogP4.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 71995483
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
CID 28915797
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 78843173
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 7728816
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
2-[(4-amino-5-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7303391
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7746498) is 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCc1nnc(SCc2c(Cl)ccc(Cl)c2Cl)n1N.
What is the InChIKey of 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is BCDIHZPRPDSJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N4S/c1-2-3-4-11-18-19-13(20(11)17)21-7-8-9(14)5-6-10(15)12(8)16/h5-6H,2-4,7,17H2,1H3.
What are the key properties of 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 365.72 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7746498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).