2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C17H15N5O3S — CID 992699

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESC=CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H15N5O3S/c1-3-10-21-16(12-4-7-14(25-2)8-5-12)19-20-17(21)26-15-9-6-13(11-18-15)22(23)24/h3-9,11H,1,10H2,2H3
InChIKeyCPYXISGHPWLNJY-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.59
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 992699) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID992699
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESC=CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H15N5O3S/c1-3-10-21-16(12-4-7-14(25-2)8-5-12)19-20-17(21)26-15-9-6-13(11-18-15)22(23)24/h3-9,11H,1,10H2,2H3
InChIKeyCPYXISGHPWLNJY-UHFFFAOYSA-N
XLogP3.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 992699) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is C=CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is CPYXISGHPWLNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-3-10-21-16(12-4-7-14(25-2)8-5-12)19-20-17(21)26-15-9-6-13(11-18-15)22(23)24/h3-9,11H,1,10H2,2H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 369.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 992699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).