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

C25H30N6O4S — CID 126145020

IUPACN-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C25H30N6O4S/c1-6-30-23(22(15(2)3)27-24(33)18-10-7-16(4)8-11-18)28-29-25(30)36-14-21(32)26-20-13-19(31(34)35)12-9-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,26,32)(H,27,33)/t22-/m0/s1
InChIKeyHERUXBBHAVBNSC-QFIPXVFZSA-N
MW510.62 g/mol
LogP4.68
Rot. Bonds10

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

N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 126145020) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID126145020
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC NameN-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C25H30N6O4S/c1-6-30-23(22(15(2)3)27-24(33)18-10-7-16(4)8-11-18)28-29-25(30)36-14-21(32)26-20-13-19(31(34)35)12-9-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,26,32)(H,27,33)/t22-/m0/s1
InChIKeyHERUXBBHAVBNSC-QFIPXVFZSA-N
XLogP4.68
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.68
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'}

Analyze N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide with MolForge

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Related Compounds

N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126154357
N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 25407119
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161293
N-[(1R)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126144287
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126144286
4-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361032
3-methyl-N-[(1S)-2-methyl-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126364712
N-[(1S)-1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126357335
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126153866
N-[(1R)-1-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126146738
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126144767
N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124552001

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (CID 126145020) is N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is HERUXBBHAVBNSC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-6-30-23(22(15(2)3)27-24(33)18-10-7-16(4)8-11-18)28-29-25(30)36-14-21(32)26-20-13-19(31(34)35)12-9-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,26,32)(H,27,33)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 510.62 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 126145020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).