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

C19H23ClN6O — CID 155512887

IUPAC3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1cccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)c1
InChIInChI=1S/C19H23ClN6O/c1-3-26(4-2)13-7-5-8-14(11-13)27-17-10-6-9-16(20)15(17)12-22-19-23-18(21)24-25-19/h5-11H,3-4,12H2,1-2H3,(H4,21,22,23,24,25)
InChIKeyHCUDFQMEKUOSIS-UHFFFAOYSA-N
MW386.89 g/mol
LogP4.29
Rot. Bonds8

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

3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 155512887) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID155512887
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1cccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)c1
InChIInChI=1S/C19H23ClN6O/c1-3-26(4-2)13-7-5-8-14(11-13)27-17-10-6-9-16(20)15(17)12-22-19-23-18(21)24-25-19/h5-11H,3-4,12H2,1-2H3,(H4,21,22,23,24,25)
InChIKeyHCUDFQMEKUOSIS-UHFFFAOYSA-N
XLogP4.29
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 54.29
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-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 155512887) is 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is CCN(CC)c1cccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)c1.
What is the InChIKey of 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HCUDFQMEKUOSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-3-26(4-2)13-7-5-8-14(11-13)27-17-10-6-9-16(20)15(17)12-22-19-23-18(21)24-25-19/h5-11H,3-4,12H2,1-2H3,(H4,21,22,23,24,25).
What are the key properties of 3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 386.89 g/mol, XLogP of 4.29, 8 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-[3-(diethylamino)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 155512887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).