4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide

C21H28N6O3S — CID 78831553

IUPAC4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide
SMILESCSc1nnc(CCCNc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])n1C1CCCC1
InChIInChI=1S/C21H28N6O3S/c1-31-21-25-24-19(26(21)16-5-2-3-6-16)7-4-12-22-17-11-8-14(13-18(17)27(29)30)20(28)23-15-9-10-15/h8,11,13,15-16,22H,2-7,9-10,12H2,1H3,(H,23,28)
InChIKeyAVSXGBJLWRLKSG-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.96
Rot. Bonds10

About 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide

4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 78831553) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide
PubChem CID78831553
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide
SMILESCSc1nnc(CCCNc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])n1C1CCCC1
InChIInChI=1S/C21H28N6O3S/c1-31-21-25-24-19(26(21)16-5-2-3-6-16)7-4-12-22-17-11-8-14(13-18(17)27(29)30)20(28)23-15-9-10-15/h8,11,13,15-16,22H,2-7,9-10,12H2,1H3,(H,23,28)
InChIKeyAVSXGBJLWRLKSG-UHFFFAOYSA-N
XLogP3.96
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methoxybenzamide
CID 9050478
4-(2-methoxyethylamino)-N-(4-methylcyclohexyl)-3-nitrobenzamide
CID 51255159
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
N-cyclohexyl-4-[2-(2,5-dioxopyrrolidin-1-yl)ethylamino]-3-nitrobenzamide
CID 2969865
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
CID 133399750
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
CID 27105632

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide (CID 78831553) is 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide is CSc1nnc(CCCNc2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])n1C1CCCC1.
What is the InChIKey of 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is AVSXGBJLWRLKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-31-21-25-24-19(26(21)16-5-2-3-6-16)7-4-12-22-17-11-8-14(13-18(17)27(29)30)20(28)23-15-9-10-15/h8,11,13,15-16,22H,2-7,9-10,12H2,1H3,(H,23,28).
What are the key properties of 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide?
4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 444.56 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 78831553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).