(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

C16H19FN4O — CID 146511993

IUPAC(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1CC1
InChIInChI=1S/C16H19FN4O/c1-21-16(13-2-3-13)19-15(20-21)12-4-6-14(7-5-12)22-10-11(8-17)9-18/h4-8,13H,2-3,9-10,18H2,1H3/b11-8+
InChIKeyXBHLQYFZTCUSJG-DHZHZOJOSA-N
MW302.35 g/mol
LogP2.55
Rot. Bonds6

About (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146511993) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146511993
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1CC1
InChIInChI=1S/C16H19FN4O/c1-21-16(13-2-3-13)19-15(20-21)12-4-6-14(7-5-12)22-10-11(8-17)9-18/h4-8,13H,2-3,9-10,18H2,1H3/b11-8+
InChIKeyXBHLQYFZTCUSJG-DHZHZOJOSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl ether
CID 2304109
(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)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512011
(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 (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146511993) is (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C1CC1.
What is the InChIKey of (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is XBHLQYFZTCUSJG-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-21-16(13-2-3-13)19-15(20-21)12-4-6-14(7-5-12)22-10-11(8-17)9-18/h4-8,13H,2-3,9-10,18H2,1H3/b11-8+.
What are the key properties of (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 302.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146511993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).