3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole

C18H16N4O3S — CID 38113705

IUPAC3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(Sc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C18H16N4O3S/c1-3-12-21-17(13-4-8-15(25-2)9-5-13)19-20-18(21)26-16-10-6-14(7-11-16)22(23)24/h3-11H,1,12H2,2H3
InChIKeyUCNQKJVDRSSIHM-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.20
Rot. Bonds7

About 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole

3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 38113705) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
PubChem CID38113705
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(Sc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C18H16N4O3S/c1-3-12-21-17(13-4-8-15(25-2)9-5-13)19-20-18(21)26-16-10-6-14(7-11-16)22(23)24/h3-11H,1,12H2,2H3
InChIKeyUCNQKJVDRSSIHM-UHFFFAOYSA-N
XLogP4.20
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1319779
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 134066240
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
3-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066400
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7813876
N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2673495
3-[4-(difluoromethoxy)phenyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643286
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7813854

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole (CID 38113705) is 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(Sc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is UCNQKJVDRSSIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-3-12-21-17(13-4-8-15(25-2)9-5-13)19-20-18(21)26-16-10-6-14(7-11-16)22(23)24/h3-11H,1,12H2,2H3.
What are the key properties of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole?
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 368.42 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 38113705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).