2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide

C16H21N5O2 — CID 75413015

IUPAC2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)Nn1cnnc1
InChIInChI=1S/C16H21N5O2/c1-11(2)8-14(16(23)20-21-9-17-18-10-21)19-15(22)13-7-5-4-6-12(13)3/h4-7,9-11,14H,8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyKDUWRBFAEXCRQK-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.50
Rot. Bonds6

About 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide

2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide (PubChem CID 75413015) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide
PubChem CID75413015
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)Nn1cnnc1
InChIInChI=1S/C16H21N5O2/c1-11(2)8-14(16(23)20-21-9-17-18-10-21)19-15(22)13-7-5-4-6-12(13)3/h4-7,9-11,14H,8H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyKDUWRBFAEXCRQK-UHFFFAOYSA-N
XLogP1.50
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
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2-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]pentan-2-yl]benzamide
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2-methyl-N-[(2R)-4-methyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide (CID 75413015) is 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide is Cc1ccccc1C(=O)NC(CC(C)C)C(=O)Nn1cnnc1.
What is the InChIKey of 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide?
The InChIKey is KDUWRBFAEXCRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11(2)8-14(16(23)20-21-9-17-18-10-21)19-15(22)13-7-5-4-6-12(13)3/h4-7,9-11,14H,8H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide?
2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide has a molecular weight of 315.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-1-oxo-1-(1,2,4-triazol-4-ylamino)pentan-2-yl]benzamide is sourced from PubChem (CID 75413015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).