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

C14H15F3N4O — CID 162369088

IUPAC(Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C\F)CN)cc2)nc1C(F)F
InChIInChI=1S/C14H15F3N4O/c1-21-14(12(16)17)19-13(20-21)10-2-4-11(5-3-10)22-8-9(6-15)7-18/h2-6,12H,7-8,18H2,1H3/b9-6-
InChIKeyRKSISZLLOHLWIB-TWGQIWQCSA-N
MW312.30 g/mol
LogP2.61
Rot. Bonds6

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

(Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 162369088) has the molecular formula C14H15F3N4O and a molecular weight of 312.30 g/mol. Its IUPAC name is (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID162369088
Molecular FormulaC14H15F3N4O
Molecular Weight312.30 g/mol
Exact Mass312.12
IUPAC Name(Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCn1nc(-c2ccc(OC/C(=C\F)CN)cc2)nc1C(F)F
InChIInChI=1S/C14H15F3N4O/c1-21-14(12(16)17)19-13(20-21)10-2-4-11(5-3-10)22-8-9(6-15)7-18/h2-6,12H,7-8,18H2,1H3/b9-6-
InChIKeyRKSISZLLOHLWIB-TWGQIWQCSA-N
XLogP2.61
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 162369088) is (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (Z)-2-[[4-[5-(difluoromethyl)-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)nc1C(F)F.
What is the InChIKey of (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is RKSISZLLOHLWIB-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H15F3N4O/c1-21-14(12(16)17)19-13(20-21)10-2-4-11(5-3-10)22-8-9(6-15)7-18/h2-6,12H,7-8,18H2,1H3/b9-6-.
What are the key properties of (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 312.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 162369088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).