1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C18H22N6O3 — CID 58976489

IUPAC1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3cc(C)cc(C)n3)n2)cc(OC)c1OC
InChIInChI=1S/C18H22N6O3/c1-10-6-11(2)20-15(7-10)24-17(19)22-18(23-24)21-12-8-13(25-3)16(27-5)14(9-12)26-4/h6-9H,1-5H3,(H3,19,21,22,23)
InChIKeyKESSBWKJPMGZTM-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.63
Rot. Bonds6

About 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976489) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976489
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3cc(C)cc(C)n3)n2)cc(OC)c1OC
InChIInChI=1S/C18H22N6O3/c1-10-6-11(2)20-15(7-10)24-17(19)22-18(23-24)21-12-8-13(25-3)16(27-5)14(9-12)26-4/h6-9H,1-5H3,(H3,19,21,22,23)
InChIKeyKESSBWKJPMGZTM-UHFFFAOYSA-N
XLogP2.63
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58976489) is 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3cc(C)cc(C)n3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is KESSBWKJPMGZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-10-6-11(2)20-15(7-10)24-17(19)22-18(23-24)21-12-8-13(25-3)16(27-5)14(9-12)26-4/h6-9H,1-5H3,(H3,19,21,22,23).
What are the key properties of 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 370.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).