2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide

C16H22N4O — CID 95774709

IUPAC2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCc1nc([C@@H](NC(=O)c2cccc(C)c2C)C(C)C)n[nH]1
InChIInChI=1S/C16H22N4O/c1-9(2)14(15-17-12(5)19-20-15)18-16(21)13-8-6-7-10(3)11(13)4/h6-9,14H,1-5H3,(H,18,21)(H,17,19,20)/t14-/m0/s1
InChIKeyCBIGMAOGJADFIY-AWEZNQCLSA-N
MW286.38 g/mol
LogP2.86
Rot. Bonds4

About 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide

2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide (PubChem CID 95774709) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
PubChem CID95774709
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
SMILESCc1nc([C@@H](NC(=O)c2cccc(C)c2C)C(C)C)n[nH]1
InChIInChI=1S/C16H22N4O/c1-9(2)14(15-17-12(5)19-20-15)18-16(21)13-8-6-7-10(3)11(13)4/h6-9,14H,1-5H3,(H,18,21)(H,17,19,20)/t14-/m0/s1
InChIKeyCBIGMAOGJADFIY-AWEZNQCLSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-[(2,3-dimethylbenzoyl)amino]-2-phenylacetic acid
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2,3-dimethyl-N-[2-(propan-2-ylamino)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The IUPAC name of 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide (CID 95774709) is 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide.
What is the SMILES notation for 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The canonical SMILES for 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide is Cc1nc([C@@H](NC(=O)c2cccc(C)c2C)C(C)C)n[nH]1.
What is the InChIKey of 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
The InChIKey is CBIGMAOGJADFIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O/c1-9(2)14(15-17-12(5)19-20-15)18-16(21)13-8-6-7-10(3)11(13)4/h6-9,14H,1-5H3,(H,18,21)(H,17,19,20)/t14-/m0/s1.
What are the key properties of 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide?
2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide has a molecular weight of 286.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide is sourced from PubChem (CID 95774709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).