4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

C16H11N4O4S- — CID 4278118

IUPAC4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1c(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIInChI=1S/C16H12N4O4S/c1-19-14(10-5-3-2-4-6-10)17-18-16(19)25-13-8-7-11(15(21)22)9-12(13)20(23)24/h2-9H,1H3,(H,21,22)/p-1
InChIKeyAISKWKVMKYLMGA-UHFFFAOYSA-M
MW355.36 g/mol
LogP1.90
Rot. Bonds5

About 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate

4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 4278118) has the molecular formula C16H11N4O4S- and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
PubChem CID4278118
Molecular FormulaC16H11N4O4S-
Molecular Weight355.36 g/mol
Exact Mass355.05
IUPAC Name4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
SMILESCn1c(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])nnc1-c1ccccc1
InChIInChI=1S/C16H12N4O4S/c1-19-14(10-5-3-2-4-6-10)17-18-16(19)25-13-8-7-11(15(21)22)9-12(13)20(23)24/h2-9H,1H3,(H,21,22)/p-1
InChIKeyAISKWKVMKYLMGA-UHFFFAOYSA-M
XLogP1.90
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
3-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-4-methyl-5-phenyl-1,2,4-triazole
CID 133426943
3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
CID 133413742
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 78863491
(2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2082955
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate (CID 4278118) is 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is Cn1c(Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])nnc1-c1ccccc1.
What is the InChIKey of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is AISKWKVMKYLMGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4O4S/c1-19-14(10-5-3-2-4-6-10)17-18-16(19)25-13-8-7-11(15(21)22)9-12(13)20(23)24/h2-9H,1H3,(H,21,22)/p-1.
What are the key properties of 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate?
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 355.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 4278118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).