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

C18H20ClN5O4 — CID 118297738

IUPAC3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc(OC)c1OC
InChIInChI=1S/C18H20ClN5O4/c1-25-14-7-10(8-15(26-2)16(14)27-3)28-13-6-4-5-12(19)11(13)9-21-18-22-17(20)23-24-18/h4-8H,9H2,1-3H3,(H4,20,21,22,23,24)
InChIKeyNLUDWBSQUYTPNT-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.47
Rot. Bonds8

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

3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297738) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297738
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc(OC)c1OC
InChIInChI=1S/C18H20ClN5O4/c1-25-14-7-10(8-15(26-2)16(14)27-3)28-13-6-4-5-12(19)11(13)9-21-18-22-17(20)23-24-18/h4-8H,9H2,1-3H3,(H4,20,21,22,23,24)
InChIKeyNLUDWBSQUYTPNT-UHFFFAOYSA-N
XLogP3.47
TPSA116.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297738) is 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is COc1cc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc(OC)c1OC.
What is the InChIKey of 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NLUDWBSQUYTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c1-25-14-7-10(8-15(26-2)16(14)27-3)28-13-6-4-5-12(19)11(13)9-21-18-22-17(20)23-24-18/h4-8H,9H2,1-3H3,(H4,20,21,22,23,24).
What are the key properties of 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 405.84 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-chloro-6-(3,4,5-trimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).