2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H13N4O4S- — CID 2191458

IUPAC2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O4S/c1-9(2)7-17-13(15-16-14(17)23-8-12(19)20)10-3-5-11(6-4-10)18(21)22/h3-6H,1,7-8H2,2H3,(H,19,20)/p-1
InChIKeyBVHKEBYIBWWWRD-UHFFFAOYSA-M
MW333.35 g/mol
LogP1.27
Rot. Bonds7

About 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2191458) has the molecular formula C14H13N4O4S- and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2191458
Molecular FormulaC14H13N4O4S-
Molecular Weight333.35 g/mol
Exact Mass333.07
IUPAC Name2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O4S/c1-9(2)7-17-13(15-16-14(17)23-8-12(19)20)10-3-5-11(6-4-10)18(21)22/h3-6H,1,7-8H2,2H3,(H,19,20)/p-1
InChIKeyBVHKEBYIBWWWRD-UHFFFAOYSA-M
XLogP1.27
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.27
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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Related Compounds

2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
2-[[5-(4-methoxyphenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726825
N-[(4-methylphenyl)methyl]-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2673495
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
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
1-[[4-cyclopropyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 134066048
ethyl 4-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 4737246
N-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315275
3-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 134066400
(2R)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 51601946
2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7385323

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2191458) is 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is BVHKEBYIBWWWRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N4O4S/c1-9(2)7-17-13(15-16-14(17)23-8-12(19)20)10-3-5-11(6-4-10)18(21)22/h3-6H,1,7-8H2,2H3,(H,19,20)/p-1.
What are the key properties of 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 333.35 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2191458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).