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

C13H17N5O2S — CID 63314052

IUPAC[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O2S/c1-2-7-17-12(8-14)15-16-13(17)21-9-10-3-5-11(6-4-10)18(19)20/h3-6H,2,7-9,14H2,1H3
InChIKeyRSKWOCQIEMBYCD-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.35
Rot. Bonds7

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

[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314052) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63314052
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O2S/c1-2-7-17-12(8-14)15-16-13(17)21-9-10-3-5-11(6-4-10)18(19)20/h3-6H,2,7-9,14H2,1H3
InChIKeyRSKWOCQIEMBYCD-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63314052) is [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is RSKWOCQIEMBYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-7-17-12(8-14)15-16-13(17)21-9-10-3-5-11(6-4-10)18(19)20/h3-6H,2,7-9,14H2,1H3.
What are the key properties of [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 307.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).