N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C16H20N4O2 — CID 35251102

IUPACN-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(Cn2cncn2)cc1)[C@H]1CCCO1
InChIInChI=1S/C16H20N4O2/c1-12(15-3-2-8-22-15)19-16(21)14-6-4-13(5-7-14)9-20-11-17-10-18-20/h4-7,10-12,15H,2-3,8-9H2,1H3,(H,19,21)/t12-,15+/m0/s1
InChIKeyRNSOGSANSPCYGB-SWLSCSKDSA-N
MW300.36 g/mol
LogP1.62
Rot. Bonds5

About N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 35251102) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID35251102
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(Cn2cncn2)cc1)[C@H]1CCCO1
InChIInChI=1S/C16H20N4O2/c1-12(15-3-2-8-22-15)19-16(21)14-6-4-13(5-7-14)9-20-11-17-10-18-20/h4-7,10-12,15H,2-3,8-9H2,1H3,(H,19,21)/t12-,15+/m0/s1
InChIKeyRNSOGSANSPCYGB-SWLSCSKDSA-N
XLogP1.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
4-(chloromethyl)-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533877
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94094184
N-[(2R)-1-morpholin-4-ylpropan-2-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 94116750
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155095
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155094
N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
N-(1-methylcyclobutyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 92583010
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715
1-benzyl-3-(4-chlorophenyl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-4-carboxamide
CID 35239031

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 35251102) is N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is C[C@H](NC(=O)c1ccc(Cn2cncn2)cc1)[C@H]1CCCO1.
What is the InChIKey of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is RNSOGSANSPCYGB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(15-3-2-8-22-15)19-16(21)14-6-4-13(5-7-14)9-20-11-17-10-18-20/h4-7,10-12,15H,2-3,8-9H2,1H3,(H,19,21)/t12-,15+/m0/s1.
What are the key properties of N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 300.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 35251102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).