1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide

C20H21FN10O2 — CID 175623402

IUPAC1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESC=Cn1cc(Cn2cc(C(=O)NCc3c(-n4cnnn4)ccc(OC)c3F)nn2)nc1CC
InChIInChI=1S/C20H21FN10O2/c1-4-18-24-13(9-29(18)5-2)10-30-11-15(25-27-30)20(32)22-8-14-16(31-12-23-26-28-31)6-7-17(33-3)19(14)21/h5-7,9,11-12H,2,4,8,10H2,1,3H3,(H,22,32)
InChIKeyUUDJEFKRDBQCAP-UHFFFAOYSA-N
MW452.45 g/mol
LogP1.24
Rot. Bonds9

About 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide

1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 175623402) has the molecular formula C20H21FN10O2 and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
PubChem CID175623402
Molecular FormulaC20H21FN10O2
Molecular Weight452.45 g/mol
Exact Mass452.18
IUPAC Name1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESC=Cn1cc(Cn2cc(C(=O)NCc3c(-n4cnnn4)ccc(OC)c3F)nn2)nc1CC
InChIInChI=1S/C20H21FN10O2/c1-4-18-24-13(9-29(18)5-2)10-30-11-15(25-27-30)20(32)22-8-14-16(31-12-23-26-28-31)6-7-17(33-3)19(14)21/h5-7,9,11-12H,2,4,8,10H2,1,3H3,(H,22,32)
InChIKeyUUDJEFKRDBQCAP-UHFFFAOYSA-N
XLogP1.24
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 163759832
1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
CID 157349002
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 71679117
(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide
CID 165130801
5-fluoro-N-[(4-methoxyphenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 42582423
2-fluoro-3-methoxy-N-methyl-6-(tetrazol-1-yl)aniline
CID 158253868
N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-2-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]acetamide
CID 165130862
N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide
CID 165131148
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-2-methyl-1-[(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)methyl]imidazole-4-carboxamide
CID 163284780
1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 162779274
(Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide
CID 175621254
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 42464619

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide (CID 175623402) is 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide is C=Cn1cc(Cn2cc(C(=O)NCc3c(-n4cnnn4)ccc(OC)c3F)nn2)nc1CC.
What is the InChIKey of 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is UUDJEFKRDBQCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN10O2/c1-4-18-24-13(9-29(18)5-2)10-30-11-15(25-27-30)20(32)22-8-14-16(31-12-23-26-28-31)6-7-17(33-3)19(14)21/h5-7,9,11-12H,2,4,8,10H2,1,3H3,(H,22,32).
What are the key properties of 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 175623402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).