N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C16H12IN5O3S — CID 26757576

IUPACN-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCn1cnnc1Sc1ccc(C(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12IN5O3S/c1-21-9-18-20-16(21)26-14-6-5-10(7-13(14)22(24)25)15(23)19-12-4-2-3-11(17)8-12/h2-9H,1H3,(H,19,23)
InChIKeyXLTIEUAXISVSBC-UHFFFAOYSA-N
MW481.28 g/mol
LogP3.73
Rot. Bonds5

About N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 26757576) has the molecular formula C16H12IN5O3S and a molecular weight of 481.28 g/mol. Its IUPAC name is N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID26757576
Molecular FormulaC16H12IN5O3S
Molecular Weight481.28 g/mol
Exact Mass480.97
IUPAC NameN-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCn1cnnc1Sc1ccc(C(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12IN5O3S/c1-21-9-18-20-16(21)26-14-6-5-10(7-13(14)22(24)25)15(23)19-12-4-2-3-11(17)8-12/h2-9H,1H3,(H,19,23)
InChIKeyXLTIEUAXISVSBC-UHFFFAOYSA-N
XLogP3.73
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 86806986
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 35341807
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
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
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
N-(5-chloro-2-ethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55889141

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 26757576) is N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is Cn1cnnc1Sc1ccc(C(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is XLTIEUAXISVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN5O3S/c1-21-9-18-20-16(21)26-14-6-5-10(7-13(14)22(24)25)15(23)19-12-4-2-3-11(17)8-12/h2-9H,1H3,(H,19,23).
What are the key properties of N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 481.28 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 26757576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).