N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine

C17H16ClFN4O2 — CID 6502005

IUPACN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C17H16ClFN4O2/c1-24-15-7-11(8-20-17-21-10-22-23-17)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23)
InChIKeyFMYHPIHTWKYAAQ-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.80
Rot. Bonds7

About N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 6502005) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID6502005
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC NameN-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C17H16ClFN4O2/c1-24-15-7-11(8-20-17-21-10-22-23-17)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23)
InChIKeyFMYHPIHTWKYAAQ-UHFFFAOYSA-N
XLogP3.80
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 6502005) is N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine is COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FMYHPIHTWKYAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-24-15-7-11(8-20-17-21-10-22-23-17)6-13(18)16(15)25-9-12-4-2-3-5-14(12)19/h2-7,10H,8-9H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 362.79 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 6502005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).