N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide

C21H21N5O4S — CID 170760917

IUPACN-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
SMILESCn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)C(O)CC2(C)C
InChIInChI=1S/C21H21N5O4S/c1-21(2)10-17(27)14-8-12(4-6-16(14)21)23-19(28)15-9-13(26(29)30)5-7-18(15)31-20-24-22-11-25(20)3/h4-9,11,17,27H,10H2,1-3H3,(H,23,28)
InChIKeyYPAHAEUHYWHVSY-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.84
Rot. Bonds5

About N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide

N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide (PubChem CID 170760917) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
PubChem CID170760917
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
SMILESCn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)C(O)CC2(C)C
InChIInChI=1S/C21H21N5O4S/c1-21(2)10-17(27)14-8-12(4-6-16(14)21)23-19(28)15-9-13(26(29)30)5-7-18(15)31-20-24-22-11-25(20)3/h4-9,11,17,27H,10H2,1-3H3,(H,23,28)
InChIKeyYPAHAEUHYWHVSY-UHFFFAOYSA-N
XLogP3.84
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate
CID 170761256
N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761851
N-(4-imidazol-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761844
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
CID 170761176
N-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide (CID 170760917) is N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide is Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)C(O)CC2(C)C.
What is the InChIKey of N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The InChIKey is YPAHAEUHYWHVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-21(2)10-17(27)14-8-12(4-6-16(14)21)23-19(28)15-9-13(26(29)30)5-7-18(15)31-20-24-22-11-25(20)3/h4-9,11,17,27H,10H2,1-3H3,(H,23,28).
What are the key properties of N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide has a molecular weight of 439.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide is sourced from PubChem (CID 170760917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).