4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide

C21H24N6O2 — CID 167824820

IUPAC4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ncnn2C(C)C)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H24N6O2/c1-14(2)27-19(23-13-24-27)12-22-20(28)16-10-9-15(3)18(11-16)26-21(29)25-17-7-5-4-6-8-17/h4-11,13-14H,12H2,1-3H3,(H,22,28)(H2,25,26,29)
InChIKeyBZESZKHKRFNMIP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.74
Rot. Bonds6

About 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide

4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 167824820) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID167824820
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ncnn2C(C)C)cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H24N6O2/c1-14(2)27-19(23-13-24-27)12-22-20(28)16-10-9-15(3)18(11-16)26-21(29)25-17-7-5-4-6-8-17/h4-11,13-14H,12H2,1-3H3,(H,22,28)(H2,25,26,29)
InChIKeyBZESZKHKRFNMIP-UHFFFAOYSA-N
XLogP3.74
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
3-[[4-(methoxymethyl)phenyl]carbamoylamino]-4-methyl-N-phenylbenzamide
CID 119049757
3-[(3-cyanophenyl)carbamoylamino]-4-methyl-N-phenylbenzamide
CID 141480879
2-(2-methylphenyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 79748978
3-[[4-(difluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-N-phenylbenzamide
CID 55738794
2-chloro-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 146107348
3-[3-[acetyl(propan-2-yl)amino]propylcarbamoylamino]-4-methyl-N-phenylbenzamide
CID 47039647
3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methyl-N-phenylbenzamide
CID 119712036
N-(2-amino-1-cyclohexylethyl)-4-methyl-3-(phenylcarbamoylamino)benzamide
CID 119591792
4-methyl-N-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-(phenylcarbamoylamino)benzamide
CID 166213330

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide (CID 167824820) is 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2ncnn2C(C)C)cc1NC(=O)Nc1ccccc1.
What is the InChIKey of 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is BZESZKHKRFNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-14(2)27-19(23-13-24-27)12-22-20(28)16-10-9-15(3)18(11-16)26-21(29)25-17-7-5-4-6-8-17/h4-11,13-14H,12H2,1-3H3,(H,22,28)(H2,25,26,29).
What are the key properties of 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide?
4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 392.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenylcarbamoylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 167824820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).