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

C18H19N7O2S — CID 78371565

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C1CC(c2ccccc2)NN1
InChIInChI=1S/C18H19N7O2S/c19-24-17(16-10-15(20-21-16)13-4-2-1-3-5-13)22-23-18(24)28-11-12-6-8-14(9-7-12)25(26)27/h1-9,15-16,20-21H,10-11,19H2
InChIKeyPSJMXGGEOOZQKS-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.47
Rot. Bonds6

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

3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine (PubChem CID 78371565) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine
PubChem CID78371565
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C1CC(c2ccccc2)NN1
InChIInChI=1S/C18H19N7O2S/c19-24-17(16-10-15(20-21-16)13-4-2-1-3-5-13)22-23-18(24)28-11-12-6-8-14(9-7-12)25(26)27/h1-9,15-16,20-21H,10-11,19H2
InChIKeyPSJMXGGEOOZQKS-UHFFFAOYSA-N
XLogP2.47
TPSA123.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 40930826
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1239634
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
3-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 46596642
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634
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
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 1316625
(R)-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-phenylmethanol
CID 7380461

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine (CID 78371565) is 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C1CC(c2ccccc2)NN1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine?
The InChIKey is PSJMXGGEOOZQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c19-24-17(16-10-15(20-21-16)13-4-2-1-3-5-13)22-23-18(24)28-11-12-6-8-14(9-7-12)25(26)27/h1-9,15-16,20-21H,10-11,19H2.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine?
3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine has a molecular weight of 397.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-5-(5-phenylpyrazolidin-3-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 78371565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).