N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide

C18H20N4O — CID 53051598

IUPACN-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)nnn3C(C)C)cc1
InChIInChI=1S/C18H20N4O/c1-4-13-5-8-15(9-6-13)19-18(23)14-7-10-17-16(11-14)20-21-22(17)12(2)3/h5-12H,4H2,1-3H3,(H,19,23)
InChIKeyNFCMRBYJMZWTEV-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.83
Rot. Bonds4

About N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide

N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 53051598) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID53051598
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC NameN-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCCc1ccc(NC(=O)c2ccc3c(c2)nnn3C(C)C)cc1
InChIInChI=1S/C18H20N4O/c1-4-13-5-8-15(9-6-13)19-18(23)14-7-10-17-16(11-14)20-21-22(17)12(2)3/h5-12H,4H2,1-3H3,(H,19,23)
InChIKeyNFCMRBYJMZWTEV-UHFFFAOYSA-N
XLogP3.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051601
N-(2-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051599
N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051638
N-(4-chloro-2-methylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051587
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
CID 26894071
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294
N-(4-acetamidophenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111510
N-(4-ethylphenyl)-3-methyl-4-oxoquinazoline-7-carboxamide
CID 58574227
4-ethyl-N-[4-[(1S)-1-hydroxyethyl]phenyl]benzamide
CID 93040826
N-(4-acetylphenyl)-1-[(4-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111154
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide
CID 46296466

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide (CID 53051598) is N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide is CCc1ccc(NC(=O)c2ccc3c(c2)nnn3C(C)C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is NFCMRBYJMZWTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-4-13-5-8-15(9-6-13)19-18(23)14-7-10-17-16(11-14)20-21-22(17)12(2)3/h5-12H,4H2,1-3H3,(H,19,23).
What are the key properties of N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53051598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).