3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C13H14N4O3S — CID 32547372

IUPAC3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H14N4O3S/c1-3-6-16-9-14-15-13(16)21-8-10-7-11(17(18)19)4-5-12(10)20-2/h3-5,7,9H,1,6,8H2,2H3
InChIKeyPAICYNFHUZZHFP-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.67
Rot. Bonds7

About 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 32547372) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID32547372
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnnc1SCc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C13H14N4O3S/c1-3-6-16-9-14-15-13(16)21-8-10-7-11(17(18)19)4-5-12(10)20-2/h3-5,7,9H,1,6,8H2,2H3
InChIKeyPAICYNFHUZZHFP-UHFFFAOYSA-N
XLogP2.67
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.67
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

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
3-(2,4-dichlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 46786619
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24571963
(2R)-1-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 94799372
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 32547372) is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1cnnc1SCc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is PAICYNFHUZZHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-3-6-16-9-14-15-13(16)21-8-10-7-11(17(18)19)4-5-12(10)20-2/h3-5,7,9H,1,6,8H2,2H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 306.35 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 32547372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).