1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide

C16H18N4O4 — CID 59892675

IUPAC1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
SMILESCCC1O[C@@H](n2cnc(C(N)=O)n2)C2OC(c3ccccc3)OC12
InChIInChI=1S/C16H18N4O4/c1-2-10-11-12(24-16(23-11)9-6-4-3-5-7-9)15(22-10)20-8-18-14(19-20)13(17)21/h3-8,10-12,15-16H,2H2,1H3,(H2,17,21)/t10?,11?,12?,15-,16?/m1/s1
InChIKeyICYMDHOUTSJOJK-ABQMOFGXSA-N
MW330.34 g/mol
LogP1.17
Rot. Bonds4

About 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide

1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 59892675) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
PubChem CID59892675
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
SMILESCCC1O[C@@H](n2cnc(C(N)=O)n2)C2OC(c3ccccc3)OC12
InChIInChI=1S/C16H18N4O4/c1-2-10-11-12(24-16(23-11)9-6-4-3-5-7-9)15(22-10)20-8-18-14(19-20)13(17)21/h3-8,10-12,15-16H,2H2,1H3,(H2,17,21)/t10?,11?,12?,15-,16?/m1/s1
InChIKeyICYMDHOUTSJOJK-ABQMOFGXSA-N
XLogP1.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

[(3aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 59895802
[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 91474944
N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid
CID 90710370
1-[6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 20818638
1-[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 131700644
1-[(3aS,4R,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide
CID 124891006
[(2S,3R,4S,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-2-phenylacetate
CID 11603260
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
benzyl [(5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbonate
CID 59892669

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide (CID 59892675) is 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide is CCC1O[C@@H](n2cnc(C(N)=O)n2)C2OC(c3ccccc3)OC12.
What is the InChIKey of 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ICYMDHOUTSJOJK-ABQMOFGXSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-2-10-11-12(24-16(23-11)9-6-4-3-5-7-9)15(22-10)20-8-18-14(19-20)13(17)21/h3-8,10-12,15-16H,2H2,1H3,(H2,17,21)/t10?,11?,12?,15-,16?/m1/s1.
What are the key properties of 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide?
1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-ethyl-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 59892675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).