2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide

C16H19ClN6O4S — CID 56544340

IUPAC2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H19ClN6O4S/c1-8(2)13(15(25)18-7-12-20-21-16(28)22(12)3)19-14(24)10-5-4-9(23(26)27)6-11(10)17/h4-6,8,13H,7H2,1-3H3,(H,18,25)(H,19,24)(H,21,28)
InChIKeyYQBOYUUCQZRZOS-UHFFFAOYSA-N
MW426.89 g/mol
LogP2.11
Rot. Bonds7

About 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 56544340) has the molecular formula C16H19ClN6O4S and a molecular weight of 426.89 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID56544340
Molecular FormulaC16H19ClN6O4S
Molecular Weight426.89 g/mol
Exact Mass426.09
IUPAC Name2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H19ClN6O4S/c1-8(2)13(15(25)18-7-12-20-21-16(28)22(12)3)19-14(24)10-5-4-9(23(26)27)6-11(10)17/h4-6,8,13H,7H2,1-3H3,(H,18,25)(H,19,24)(H,21,28)
InChIKeyYQBOYUUCQZRZOS-UHFFFAOYSA-N
XLogP2.11
TPSA134.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
2-chloro-N-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42908907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide (CID 56544340) is 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)NCc1n[nH]c(=S)n1C.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is YQBOYUUCQZRZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O4S/c1-8(2)13(15(25)18-7-12-20-21-16(28)22(12)3)19-14(24)10-5-4-9(23(26)27)6-11(10)17/h4-6,8,13H,7H2,1-3H3,(H,18,25)(H,19,24)(H,21,28).
What are the key properties of 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 426.89 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 56544340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).