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

C19H19N7O3S — CID 170761240

IUPACN-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
SMILESCn1ncnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(C2CCCC2)cn1
InChIInChI=1S/C19H19N7O3S/c1-25-19(22-11-23-25)30-16-7-6-14(26(28)29)8-15(16)17(27)24-18-20-9-13(10-21-18)12-4-2-3-5-12/h6-12H,2-5H2,1H3,(H,20,21,24,27)
InChIKeyRZTUAUXJQJTUDF-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.57
Rot. Bonds6

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

N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide (PubChem CID 170761240) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
PubChem CID170761240
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC NameN-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
SMILESCn1ncnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(C2CCCC2)cn1
InChIInChI=1S/C19H19N7O3S/c1-25-19(22-11-23-25)30-16-7-6-14(26(28)29)8-15(16)17(27)24-18-20-9-13(10-21-18)12-4-2-3-5-12/h6-12H,2-5H2,1H3,(H,20,21,24,27)
InChIKeyRZTUAUXJQJTUDF-UHFFFAOYSA-N
XLogP3.57
TPSA128.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[1-(2-aminoethyl)tetrazol-5-yl]sulfanyl-N-(5-cyclopentyl-3-fluoro-2-pyridinyl)-5-nitrobenzamide
CID 170760752
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
CID 104602672
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761851
N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
CID 170761176
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
N-(4-cyclohexylphenyl)-N-(2-hydroxyethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760797
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The IUPAC name of N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide (CID 170761240) is N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide.
What is the SMILES notation for N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The canonical SMILES for N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide is Cn1ncnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ncc(C2CCCC2)cn1.
What is the InChIKey of N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
The InChIKey is RZTUAUXJQJTUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c1-25-19(22-11-23-25)30-16-7-6-14(26(28)29)8-15(16)17(27)24-18-20-9-13(10-21-18)12-4-2-3-5-12/h6-12H,2-5H2,1H3,(H,20,21,24,27).
What are the key properties of N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide?
N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide has a molecular weight of 425.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopentylpyrimidin-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide is sourced from PubChem (CID 170761240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).