3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C18H20ClN5O2 — CID 118297736

IUPAC3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCCOc1cc(C)ccc1Oc1cccc(Cl)c1CNc1n[nH]c(N)n1
InChIInChI=1S/C18H20ClN5O2/c1-3-25-16-9-11(2)7-8-15(16)26-14-6-4-5-13(19)12(14)10-21-18-22-17(20)23-24-18/h4-9H,3,10H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyOPWFCBVVTDENIM-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.15
Rot. Bonds7

About 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297736) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297736
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCCOc1cc(C)ccc1Oc1cccc(Cl)c1CNc1n[nH]c(N)n1
InChIInChI=1S/C18H20ClN5O2/c1-3-25-16-9-11(2)7-8-15(16)26-14-6-4-5-13(19)12(14)10-21-18-22-17(20)23-24-18/h4-9H,3,10H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyOPWFCBVVTDENIM-UHFFFAOYSA-N
XLogP4.15
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297736) is 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is CCOc1cc(C)ccc1Oc1cccc(Cl)c1CNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is OPWFCBVVTDENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-3-25-16-9-11(2)7-8-15(16)26-14-6-4-5-13(19)12(14)10-21-18-22-17(20)23-24-18/h4-9H,3,10H2,1-2H3,(H4,20,21,22,23,24).
What are the key properties of 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 373.84 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).