1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide

C19H23FN10O2 — CID 163759832

IUPAC1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESC=CN/C=C(/Cn1cc(C(=O)NCc2c(-n3cnnn3)ccc(OC)c2F)nn1)N(C)C
InChIInChI=1S/C19H23FN10O2/c1-5-21-8-13(28(2)3)10-29-11-15(24-26-29)19(31)22-9-14-16(30-12-23-25-27-30)6-7-17(32-4)18(14)20/h5-8,11-12,21H,1,9-10H2,2-4H3,(H,22,31)/b13-8-
InChIKeyLXGIQKKALUYSPX-JYRVWZFOSA-N
MW442.46 g/mol
LogP0.47
Rot. Bonds10

About 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide

1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 163759832) has the molecular formula C19H23FN10O2 and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
PubChem CID163759832
Molecular FormulaC19H23FN10O2
Molecular Weight442.46 g/mol
Exact Mass442.20
IUPAC Name1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESC=CN/C=C(/Cn1cc(C(=O)NCc2c(-n3cnnn3)ccc(OC)c2F)nn1)N(C)C
InChIInChI=1S/C19H23FN10O2/c1-5-21-8-13(28(2)3)10-29-11-15(24-26-29)19(31)22-9-14-16(30-12-23-25-27-30)6-7-17(32-4)18(14)20/h5-8,11-12,21H,1,9-10H2,2-4H3,(H,22,31)/b13-8-
InChIKeyLXGIQKKALUYSPX-JYRVWZFOSA-N
XLogP0.47
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 175623402
1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]triazole-4-carboxylic acid
CID 139498759
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
2-fluoro-3-methoxy-N-methyl-6-(tetrazol-1-yl)aniline
CID 158253868
N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]formamide
CID 165131148
5-fluoro-N-[(4-methoxyphenyl)methyl]-2-(tetrazol-1-yl)benzamide
CID 42582423
(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
3-[[4-methoxy-3-(tetrazol-1-yl)benzoyl]-methylamino]propanoic acid
CID 120524969
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
1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 162779150

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 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) is 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide is C=CN/C=C(/Cn1cc(C(=O)NCc2c(-n3cnnn3)ccc(OC)c2F)nn1)N(C)C.
What is the InChIKey of 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is LXGIQKKALUYSPX-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H23FN10O2/c1-5-21-8-13(28(2)3)10-29-11-15(24-26-29)19(31)22-9-14-16(30-12-23-25-27-30)6-7-17(32-4)18(14)20/h5-8,11-12,21H,1,9-10H2,2-4H3,(H,22,31)/b13-8-.
What are the key properties of 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide?
1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 0.47, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-(dimethylamino)-3-(ethenylamino)prop-2-enyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 163759832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).