3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

C11H15N5O2 — CID 66275594

IUPAC3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C11H15N5O2/c1-17-8-4-3-7(5-9(8)18-2)6-13-11-14-10(12)15-16-11/h3-5H,6H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyQRQPICVTDGAUGX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.02
Rot. Bonds5

About 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275594) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275594
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2n[nH]c(N)n2)cc1OC
InChIInChI=1S/C11H15N5O2/c1-17-8-4-3-7(5-9(8)18-2)6-13-11-14-10(12)15-16-11/h3-5H,6H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyQRQPICVTDGAUGX-UHFFFAOYSA-N
XLogP1.02
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 66275594) is 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is COc1ccc(CNc2n[nH]c(N)n2)cc1OC.
What is the InChIKey of 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is QRQPICVTDGAUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-17-8-4-3-7(5-9(8)18-2)6-13-11-14-10(12)15-16-11/h3-5H,6H2,1-2H3,(H4,12,13,14,15,16).
What are the key properties of 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 249.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).