4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide

C21H24N6O2S — CID 62705494

IUPAC4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1
InChIInChI=1S/C21H24N6O2S/c1-3-27-18(13-23-16-7-5-4-6-8-16)25-26-21(27)30-14-19(28)24-17-11-9-15(10-12-17)20(29)22-2/h4-12,23H,3,13-14H2,1-2H3,(H,22,29)(H,24,28)
InChIKeyPNFREISXAPUVFO-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.00
Rot. Bonds9

About 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide

4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide (PubChem CID 62705494) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
PubChem CID62705494
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1
InChIInChI=1S/C21H24N6O2S/c1-3-27-18(13-23-16-7-5-4-6-8-16)25-26-21(27)30-14-19(28)24-17-11-9-15(10-12-17)20(29)22-2/h4-12,23H,3,13-14H2,1-2H3,(H,22,29)(H,24,28)
InChIKeyPNFREISXAPUVFO-UHFFFAOYSA-N
XLogP3.00
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3215008
N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465005
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide (CID 62705494) is 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide is CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
The InChIKey is PNFREISXAPUVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-3-27-18(13-23-16-7-5-4-6-8-16)25-26-21(27)30-14-19(28)24-17-11-9-15(10-12-17)20(29)22-2/h4-12,23H,3,13-14H2,1-2H3,(H,22,29)(H,24,28).
What are the key properties of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide?
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide has a molecular weight of 424.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 62705494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).