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

C12H15N5O2S — CID 7559288

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N
InChIInChI=1S/C12H15N5O2S/c1-2-3-11-14-15-12(16(11)13)20-8-9-4-6-10(7-5-9)17(18)19/h4-7H,2-3,8,13H2,1H3
InChIKeyUQLUNOORKFGBTR-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.14
Rot. Bonds6

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

3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (PubChem CID 7559288) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
PubChem CID7559288
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
SMILESCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N
InChIInChI=1S/C12H15N5O2S/c1-2-3-11-14-15-12(16(11)13)20-8-9-4-6-10(7-5-9)17(18)19/h4-7H,2-3,8,13H2,1H3
InChIKeyUQLUNOORKFGBTR-UHFFFAOYSA-N
XLogP2.14
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.14
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'}

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Related Compounds

3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 724534
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
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
5-[(4-nitrophenyl)methylsulfanyl]-1-propan-2-yltetrazole
CID 17408580
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine (CID 7559288) is 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is CCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
The InChIKey is UQLUNOORKFGBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-3-11-14-15-12(16(11)13)20-8-9-4-6-10(7-5-9)17(18)19/h4-7H,2-3,8,13H2,1H3.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine?
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine has a molecular weight of 293.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7559288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).