3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide

C20H21N5O2 — CID 37120344

IUPAC3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)19(27)24-16-6-4-5-14(11-16)18(26)23-15-7-9-17(10-8-15)25-13-21-12-22-25/h4-13H,1-3H3,(H,23,26)(H,24,27)
InChIKeyQCQRXQIMRUCYAX-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds4

About 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide

3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide (PubChem CID 37120344) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
PubChem CID37120344
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C20H21N5O2/c1-20(2,3)19(27)24-16-6-4-5-14(11-16)18(26)23-15-7-9-17(10-8-15)25-13-21-12-22-25/h4-13H,1-3H3,(H,23,26)(H,24,27)
InChIKeyQCQRXQIMRUCYAX-UHFFFAOYSA-N
XLogP3.50
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 37121591
3-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 60927071
3-(2,2-dimethylpropanoylamino)-N-(4-hydroxyphenyl)benzamide
CID 789614
N-[3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55633487
N-(4-bromophenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 1368374
N-(4-carbamoylphenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 29404148
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-N-methylbenzamide
CID 134050295
3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzamide
CID 17297099
2-chloro-N-[4-(1,2,4-triazol-1-yl)phenyl]pyridine-4-carboxamide
CID 30765929
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 62834156
3-(2,2-dimethylpropanoylamino)-N-(4-ethylsulfonylphenyl)benzamide
CID 35781376

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide (CID 37120344) is 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide is CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
The InChIKey is QCQRXQIMRUCYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-20(2,3)19(27)24-16-6-4-5-14(11-16)18(26)23-15-7-9-17(10-8-15)25-13-21-12-22-25/h4-13H,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide?
3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide has a molecular weight of 363.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 37120344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).