N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine

C18H18ClFN4O3 — CID 130429221

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C18H18ClFN4O3/c1-25-14-7-10(8-15(26-2)16(14)27-3)17-22-18(24-23-17)21-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3,(H2,21,22,23,24)
InChIKeyPGKHJVNFGPLTRU-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.90
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine

N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 130429221) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID130429221
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C18H18ClFN4O3/c1-25-14-7-10(8-15(26-2)16(14)27-3)17-22-18(24-23-17)21-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3,(H2,21,22,23,24)
InChIKeyPGKHJVNFGPLTRU-UHFFFAOYSA-N
XLogP3.90
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine (CID 130429221) is N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine is COc1cc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc(OC)c1OC.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is PGKHJVNFGPLTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c1-25-14-7-10(8-15(26-2)16(14)27-3)17-22-18(24-23-17)21-9-11-12(19)5-4-6-13(11)20/h4-8H,9H2,1-3H3,(H2,21,22,23,24).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 392.82 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).