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

C13H17N5O2S — CID 7746471

IUPAC3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N
InChIInChI=1S/C13H17N5O2S/c1-2-3-4-12-15-16-13(17(12)14)21-9-10-5-7-11(8-6-10)18(19)20/h5-8H,2-4,9,14H2,1H3
InChIKeyHRAKGFGCEOOEEO-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.54
Rot. Bonds7

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

3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7746471) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7746471
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N
InChIInChI=1S/C13H17N5O2S/c1-2-3-4-12-15-16-13(17(12)14)21-9-10-5-7-11(8-6-10)18(19)20/h5-8H,2-4,9,14H2,1H3
InChIKeyHRAKGFGCEOOEEO-UHFFFAOYSA-N
XLogP2.54
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
3-[(4-nitrophenyl)methylsulfanyl]-5-[5-[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pentyl]-4-phenyl-1,2,4-triazole
CID 14661721
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10409437
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 10361348

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7746471) is 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N.
What is the InChIKey of 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is HRAKGFGCEOOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-3-4-12-15-16-13(17(12)14)21-9-10-5-7-11(8-6-10)18(19)20/h5-8H,2-4,9,14H2,1H3.
What are the key properties of 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 307.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7746471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).