3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C19H22ClN5O — CID 118297744

IUPAC3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)c1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1
InChIInChI=1S/C19H22ClN5O/c1-19(2,3)12-7-9-13(10-8-12)26-16-6-4-5-15(20)14(16)11-22-18-23-17(21)24-25-18/h4-10H,11H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyKUWNPBRVGGENHL-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.74
Rot. Bonds5

About 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297744) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297744
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC(C)(C)c1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1
InChIInChI=1S/C19H22ClN5O/c1-19(2,3)12-7-9-13(10-8-12)26-16-6-4-5-15(20)14(16)11-22-18-23-17(21)24-25-18/h4-10H,11H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyKUWNPBRVGGENHL-UHFFFAOYSA-N
XLogP4.74
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297744) is 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is CC(C)(C)c1ccc(Oc2cccc(Cl)c2CNc2n[nH]c(N)n2)cc1.
What is the InChIKey of 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KUWNPBRVGGENHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-19(2,3)12-7-9-13(10-8-12)26-16-6-4-5-15(20)14(16)11-22-18-23-17(21)24-25-18/h4-10H,11H2,1-3H3,(H4,21,22,23,24,25).
What are the key properties of 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 371.87 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-(4-tert-butylphenoxy)-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).