N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20N6O2S — CID 55547174

IUPACN-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)Nc1ccc(NC(=O)CSc2nncn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N6O2S/c1-13-3-9-16(10-4-13)25-12-21-24-19(25)28-11-17(26)22-14-5-7-15(8-6-14)23-18(27)20-2/h3-10,12H,11H2,1-2H3,(H,22,26)(H2,20,23,27)
InChIKeyHPDITSBHNRYYPZ-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.06
Rot. Bonds6

About N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55547174) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55547174
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)Nc1ccc(NC(=O)CSc2nncn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20N6O2S/c1-13-3-9-16(10-4-13)25-12-21-24-19(25)28-11-17(26)22-14-5-7-15(8-6-14)23-18(27)20-2/h3-10,12H,11H2,1-2H3,(H,22,26)(H2,20,23,27)
InChIKeyHPDITSBHNRYYPZ-UHFFFAOYSA-N
XLogP3.06
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31780140
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
2-[methyl-[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 55535169
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537706
2-methyl-N-[3-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 39131822
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 33168582
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
N-(4-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863992
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55534566
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55547174) is N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CNC(=O)Nc1ccc(NC(=O)CSc2nncn2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HPDITSBHNRYYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-13-3-9-16(10-4-13)25-12-21-24-19(25)28-11-17(26)22-14-5-7-15(8-6-14)23-18(27)20-2/h3-10,12H,11H2,1-2H3,(H,22,26)(H2,20,23,27).
What are the key properties of N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 396.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylcarbamoylamino)phenyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55547174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).