5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

C15H14N6O3S — CID 39064805

IUPAC5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESC=CCn1c(C)nnc1SCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C15H14N6O3S/c1-3-7-20-10(2)17-18-15(20)25-9-13-16-14(19-24-13)11-5-4-6-12(8-11)21(22)23/h3-6,8H,1,7,9H2,2H3
InChIKeyPTBKJSYMNRIZCF-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.02
Rot. Bonds7

About 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 39064805) has the molecular formula C15H14N6O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID39064805
Molecular FormulaC15H14N6O3S
Molecular Weight358.38 g/mol
Exact Mass358.08
IUPAC Name5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESC=CCn1c(C)nnc1SCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C15H14N6O3S/c1-3-7-20-10(2)17-18-15(20)25-9-13-16-14(19-24-13)11-5-4-6-12(8-11)21(22)23/h3-6,8H,1,7,9H2,2H3
InChIKeyPTBKJSYMNRIZCF-UHFFFAOYSA-N
XLogP3.02
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-tert-butylphenyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 39060337
4-[4-(2-methylpropyl)-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 39069417
3-(3-bromophenyl)-5-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 36750946
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810781
5-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39066638
2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 704169
3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112795677
5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 39069481
5-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 39073389
2-benzyl-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46686008
3-(2,5-dimethylphenyl)-2-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 39066309
1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2227027

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 39064805) is 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is C=CCn1c(C)nnc1SCc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is PTBKJSYMNRIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3S/c1-3-7-20-10(2)17-18-15(20)25-9-13-16-14(19-24-13)11-5-4-6-12(8-11)21(22)23/h3-6,8H,1,7,9H2,2H3.
What are the key properties of 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 358.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 39064805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).