N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide

C16H20N4O3 — CID 146088184

IUPACN-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(-n2cncn2)ccc1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C16H20N4O3/c1-12-8-13(20-11-17-10-18-20)2-3-14(12)15(22)19-16(9-21)4-6-23-7-5-16/h2-3,8,10-11,21H,4-7,9H2,1H3,(H,19,22)
InChIKeyLJEKVGUDFQDNSP-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.85
Rot. Bonds4

About N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide

N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 146088184) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID146088184
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(-n2cncn2)ccc1C(=O)NC1(CO)CCOCC1
InChIInChI=1S/C16H20N4O3/c1-12-8-13(20-11-17-10-18-20)2-3-14(12)15(22)19-16(9-21)4-6-23-7-5-16/h2-3,8,10-11,21H,4-7,9H2,1H3,(H,19,22)
InChIKeyLJEKVGUDFQDNSP-UHFFFAOYSA-N
XLogP0.85
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylpyridine-3-carboxamide
CID 106297411
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 96510109
N-[(2-tert-butyloxolan-3-yl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71998579
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119609078
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
3-[[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]benzoic acid
CID 146087508
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzamide
CID 103954122
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 104630465
N-[4-(hydroxymethyl)oxan-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 113435046

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide (CID 146088184) is N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide is Cc1cc(-n2cncn2)ccc1C(=O)NC1(CO)CCOCC1.
What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is LJEKVGUDFQDNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-8-13(20-11-17-10-18-20)2-3-14(12)15(22)19-16(9-21)4-6-23-7-5-16/h2-3,8,10-11,21H,4-7,9H2,1H3,(H,19,22).
What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide?
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 316.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 146088184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).