N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C20H22N6O4S2 — CID 3186732

IUPACN-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCc1cccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1
InChIInChI=1S/C20H22N6O4S2/c1-13-5-4-6-15(11-13)19(28)23-21-17(27)12-31-20-24-22-18(26(20)2)14-7-9-16(10-8-14)25-32(3,29)30/h4-11,25H,12H2,1-3H3,(H,21,27)(H,23,28)
InChIKeyQLNUZFNYNNWPBB-UHFFFAOYSA-N
MW474.57 g/mol
LogP1.72
Rot. Bonds7

About N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 3186732) has the molecular formula C20H22N6O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID3186732
Molecular FormulaC20H22N6O4S2
Molecular Weight474.57 g/mol
Exact Mass474.11
IUPAC NameN-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCc1cccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1
InChIInChI=1S/C20H22N6O4S2/c1-13-5-4-6-15(11-13)19(28)23-21-17(27)12-31-20-24-22-18(26(20)2)14-7-9-16(10-8-14)25-32(3,29)30/h4-11,25H,12H2,1-3H3,(H,21,27)(H,23,28)
InChIKeyQLNUZFNYNNWPBB-UHFFFAOYSA-N
XLogP1.72
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3192755
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439411
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3859134
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139835
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
N'-[2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 1457362
N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 3186732) is N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is Cc1cccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1.
What is the InChIKey of N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is QLNUZFNYNNWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S2/c1-13-5-4-6-15(11-13)19(28)23-21-17(27)12-31-20-24-22-18(26(20)2)14-7-9-16(10-8-14)25-32(3,29)30/h4-11,25H,12H2,1-3H3,(H,21,27)(H,23,28).
What are the key properties of N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 474.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3186732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).