4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide

C23H21N7O2 — CID 166213330

IUPAC4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide
SMILESCc1cccc(-c2nc(NC(=O)c3ccc(C)c(NC(=O)Nc4ccccc4)c3)n[nH]2)n1
InChIInChI=1S/C23H21N7O2/c1-14-11-12-16(13-19(14)26-23(32)25-17-8-4-3-5-9-17)21(31)28-22-27-20(29-30-22)18-10-6-7-15(2)24-18/h3-13H,1-2H3,(H2,25,26,32)(H2,27,28,29,30,31)
InChIKeyCBQCUBGYNKWHEB-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.38
Rot. Bonds5

About 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide

4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide (PubChem CID 166213330) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide
PubChem CID166213330
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide
SMILESCc1cccc(-c2nc(NC(=O)c3ccc(C)c(NC(=O)Nc4ccccc4)c3)n[nH]2)n1
InChIInChI=1S/C23H21N7O2/c1-14-11-12-16(13-19(14)26-23(32)25-17-8-4-3-5-9-17)21(31)28-22-27-20(29-30-22)18-10-6-7-15(2)24-18/h3-13H,1-2H3,(H2,25,26,32)(H2,27,28,29,30,31)
InChIKeyCBQCUBGYNKWHEB-UHFFFAOYSA-N
XLogP4.38
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
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CID 46411335
4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
3-[[4-(methoxymethyl)phenyl]carbamoylamino]-4-methyl-N-phenylbenzamide
CID 119049757
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CID 55847462
2-methoxy-2-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 138042361
4-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992065
N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]naphthalene-2-carboxamide
CID 9247075
1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
CID 2016816
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
CID 122076052

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide?
The IUPAC name of 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide (CID 166213330) is 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide.
What is the SMILES notation for 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide?
The canonical SMILES for 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide is Cc1cccc(-c2nc(NC(=O)c3ccc(C)c(NC(=O)Nc4ccccc4)c3)n[nH]2)n1.
What is the InChIKey of 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide?
The InChIKey is CBQCUBGYNKWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-14-11-12-16(13-19(14)26-23(32)25-17-8-4-3-5-9-17)21(31)28-22-27-20(29-30-22)18-10-6-7-15(2)24-18/h3-13H,1-2H3,(H2,25,26,32)(H2,27,28,29,30,31).
What are the key properties of 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide?
4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide has a molecular weight of 427.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide is sourced from PubChem (CID 166213330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).