3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one

C17H15N5O3S — CID 575746

IUPAC3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESNn1cnnc1SC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O3S/c18-21-11-19-20-17(21)26-16(10-15(23)12-4-2-1-3-5-12)13-6-8-14(9-7-13)22(24)25/h1-9,11,16H,10,18H2
InChIKeyIBLGYGTYJJHMRP-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.01
Rot. Bonds7

About 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one

3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 575746) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one
PubChem CID575746
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESNn1cnnc1SC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O3S/c18-21-11-19-20-17(21)26-16(10-15(23)12-4-2-1-3-5-12)13-6-8-14(9-7-13)22(24)25/h1-9,11,16H,10,18H2
InChIKeyIBLGYGTYJJHMRP-UHFFFAOYSA-N
XLogP3.01
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one (CID 575746) is 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one is Nn1cnnc1SC(CC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is IBLGYGTYJJHMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c18-21-11-19-20-17(21)26-16(10-15(23)12-4-2-1-3-5-12)13-6-8-14(9-7-13)22(24)25/h1-9,11,16H,10,18H2.
What are the key properties of 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one?
3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 369.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 575746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).