N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C23H20N6O2S — CID 55515308

IUPACN-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C23H20N6O2S/c30-21(17-11-9-16(10-12-17)14-32-23-24-15-25-29-23)26-19-7-4-8-20(13-19)28-22(31)27-18-5-2-1-3-6-18/h1-13,15H,14H2,(H,26,30)(H,24,25,29)(H2,27,28,31)
InChIKeyJICYZNBBZDOQKT-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.99
Rot. Bonds7

About N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55515308) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55515308
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C23H20N6O2S/c30-21(17-11-9-16(10-12-17)14-32-23-24-15-25-29-23)26-19-7-4-8-20(13-19)28-22(31)27-18-5-2-1-3-6-18/h1-13,15H,14H2,(H,26,30)(H,24,25,29)(H2,27,28,31)
InChIKeyJICYZNBBZDOQKT-UHFFFAOYSA-N
XLogP4.99
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55332136
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209872
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56521806
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
N-(3,4-dichlorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597602
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9360079
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582

Frequently Asked Questions

What is the IUPAC name of N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55515308) is N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1.
What is the InChIKey of N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is JICYZNBBZDOQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c30-21(17-11-9-16(10-12-17)14-32-23-24-15-25-29-23)26-19-7-4-8-20(13-19)28-22(31)27-18-5-2-1-3-6-18/h1-13,15H,14H2,(H,26,30)(H,24,25,29)(H2,27,28,31).
What are the key properties of N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 444.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55515308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).