3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide

C13H14FN5O2 — CID 162369044

IUPAC3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC/C(=C/F)COc1ccc(-c2n[nH]c(C(N)=O)n2)cc1
InChIInChI=1S/C13H14FN5O2/c14-5-8(6-15)7-21-10-3-1-9(2-4-10)12-17-13(11(16)20)19-18-12/h1-5H,6-7,15H2,(H2,16,20)(H,17,18,19)/b8-5-
InChIKeyWPJGGCITEQCNJB-YVMONPNESA-N
MW291.29 g/mol
LogP0.76
Rot. Bonds6

About 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide

3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 162369044) has the molecular formula C13H14FN5O2 and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID162369044
Molecular FormulaC13H14FN5O2
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNC/C(=C/F)COc1ccc(-c2n[nH]c(C(N)=O)n2)cc1
InChIInChI=1S/C13H14FN5O2/c14-5-8(6-15)7-21-10-3-1-9(2-4-10)12-17-13(11(16)20)19-18-12/h1-5H,6-7,15H2,(H2,16,20)(H,17,18,19)/b8-5-
InChIKeyWPJGGCITEQCNJB-YVMONPNESA-N
XLogP0.76
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 781002
5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146511993
(E)-3-fluoro-2-[[4-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146511997
(E)-2-[[4-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512002
3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 146512006
(E)-2-[[4-[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512009
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512013
(E)-3-fluoro-2-[[4-[1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512046
(E)-2-[[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-fluorophenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512047
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512048
(E)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512055

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 162369044) is 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide is NC/C(=C/F)COc1ccc(-c2n[nH]c(C(N)=O)n2)cc1.
What is the InChIKey of 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WPJGGCITEQCNJB-YVMONPNESA-N. The full InChI is InChI=1S/C13H14FN5O2/c14-5-8(6-15)7-21-10-3-1-9(2-4-10)12-17-13(11(16)20)19-18-12/h1-5H,6-7,15H2,(H2,16,20)(H,17,18,19)/b8-5-.
What are the key properties of 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 291.29 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 162369044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).