1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C17H25N5O3 — CID 56595555

IUPAC1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(C3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C17H25N5O3/c1-23-13-9-11(10-14(24-2)15(13)25-3)19-17-20-16(18)22(21-17)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H3,18,19,20,21)
InChIKeyYTNHXHIXOLVLNY-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.13
Rot. Bonds6

About 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 56595555) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID56595555
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(C3CCCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C17H25N5O3/c1-23-13-9-11(10-14(24-2)15(13)25-3)19-17-20-16(18)22(21-17)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H3,18,19,20,21)
InChIKeyYTNHXHIXOLVLNY-UHFFFAOYSA-N
XLogP3.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 56595555) is 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(C3CCCCC3)n2)cc(OC)c1OC.
What is the InChIKey of 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is YTNHXHIXOLVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-23-13-9-11(10-14(24-2)15(13)25-3)19-17-20-16(18)22(21-17)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 347.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 56595555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).