3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H22N6O4S — CID 126141646

IUPAC3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)c1
InChIInChI=1S/C21H22N6O4S/c1-13-7-6-8-15(11-13)20(29)22-14(2)19-24-25-21(26(19)3)32-12-18(28)23-16-9-4-5-10-17(16)27(30)31/h4-11,14H,12H2,1-3H3,(H,22,29)(H,23,28)/t14-/m0/s1
InChIKeyYRBVOSOYEPNLNB-AWEZNQCLSA-N
MW454.51 g/mol
LogP3.25
Rot. Bonds8

About 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126141646) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126141646
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)c1
InChIInChI=1S/C21H22N6O4S/c1-13-7-6-8-15(11-13)20(29)22-14(2)19-24-25-21(26(19)3)32-12-18(28)23-16-9-4-5-10-17(16)27(30)31/h4-11,14H,12H2,1-3H3,(H,22,29)(H,23,28)/t14-/m0/s1
InChIKeyYRBVOSOYEPNLNB-AWEZNQCLSA-N
XLogP3.25
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.25
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

3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155193
N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126150301
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126145889
N-[(1S)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126155085
N-[(1R)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126135567
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126130999
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126142570
N-[(1R)-1-[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126137798
4-[[2-[[4-methyl-5-[1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23861736
3-methyl-N-[(1R)-1-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126338444
N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126142807
N-[(1R)-1-[4-ethyl-5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126136778

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126141646) is 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)c1.
What is the InChIKey of 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YRBVOSOYEPNLNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-13-7-6-8-15(11-13)20(29)22-14(2)19-24-25-21(26(19)3)32-12-18(28)23-16-9-4-5-10-17(16)27(30)31/h4-11,14H,12H2,1-3H3,(H,22,29)(H,23,28)/t14-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 454.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126141646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).