N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide

C17H17N5O2 — CID 118741077

IUPACN-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1Cn2nnc(-c3ccccc3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C17H17N5O2/c23-17(14-7-4-8-18-14)19-9-13-10-22-15(11-24-13)16(20-21-22)12-5-2-1-3-6-12/h1-8,13,18H,9-11H2,(H,19,23)
InChIKeyLDYNYAHUCDZQLL-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.60
Rot. Bonds4

About N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide

N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 118741077) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID118741077
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1Cn2nnc(-c3ccccc3)c2CO1)c1ccc[nH]1
InChIInChI=1S/C17H17N5O2/c23-17(14-7-4-8-18-14)19-9-13-10-22-15(11-24-13)16(20-21-22)12-5-2-1-3-6-12/h1-8,13,18H,9-11H2,(H,19,23)
InChIKeyLDYNYAHUCDZQLL-UHFFFAOYSA-N
XLogP1.60
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]pyrrole-2-carboxamide
CID 137637459
2-methyl-N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]pyrazole-3-carboxamide
CID 137639561
N-[6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexyl]-1H-pyrrole-2-carboxamide
CID 137644884
1-(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 118739036
N-[(3-thiophen-3-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
CID 118741066
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide
CID 118741070
N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-1H-pyrrole-2-carboxamide
CID 118741074
1-methyl-N-[(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]pyrrole-2-carboxamide
CID 118741080
5-(4-{6-Phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}piperazine-1-carbonyl)-1H-indole
CID 87053541
4-(4-{6-Phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}piperazine-1-carbonyl)-1H-indole
CID 87053578
1-{6-Phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}-4-(pyridine-3-carbonyl)piperazine
CID 87053523
1-{6-Phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl}-4-(pyridine-2-carbonyl)piperazine
CID 87053561

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide (CID 118741077) is N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide is O=C(NCC1Cn2nnc(-c3ccccc3)c2CO1)c1ccc[nH]1.
What is the InChIKey of N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LDYNYAHUCDZQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-17(14-7-4-8-18-14)19-9-13-10-22-15(11-24-13)16(20-21-22)12-5-2-1-3-6-12/h1-8,13,18H,9-11H2,(H,19,23).
What are the key properties of N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide?
N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118741077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).