5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine

C16H17N5O2 — CID 56962741

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2ccccn2)cc1OC
InChIInChI=1S/C16H17N5O2/c1-22-12-7-6-11(9-13(12)23-2)10-15-19-16(17)20-21(15)14-5-3-4-8-18-14/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyNZVWLSIYYHDTBC-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.85
Rot. Bonds5

About 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine

5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine (PubChem CID 56962741) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
PubChem CID56962741
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2ccccn2)cc1OC
InChIInChI=1S/C16H17N5O2/c1-22-12-7-6-11(9-13(12)23-2)10-15-19-16(17)20-21(15)14-5-3-4-8-18-14/h3-9H,10H2,1-2H3,(H2,17,20)
InChIKeyNZVWLSIYYHDTBC-UHFFFAOYSA-N
XLogP1.85
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 68975522
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963226
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963144
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963405
4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 163318432
6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
CID 56963058
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56962586
2-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]-1,5-naphthyridine
CID 78107575
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
CID 71548337
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-6-ethenyl-2-methylpyrimidine
CID 71548429

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine (CID 56962741) is 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine is COc1ccc(Cc2nc(N)nn2-c2ccccn2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine?
The InChIKey is NZVWLSIYYHDTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-22-12-7-6-11(9-13(12)23-2)10-15-19-16(17)20-21(15)14-5-3-4-8-18-14/h3-9H,10H2,1-2H3,(H2,17,20).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine has a molecular weight of 311.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 56962741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).