2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate

C15H18N4O3 — CID 139068037

IUPAC2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate
SMILESCOc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.O.O
InChIInChI=1S/C15H14N4O.2H2O/c1-11-17-18-15(14-5-3-4-10-16-14)19(11)12-6-8-13(20-2)9-7-12;;/h3-10H,1-2H3;2*1H2
InChIKeyLVGSOLIMLXGNHD-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.00
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate

2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate (PubChem CID 139068037) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate
PubChem CID139068037
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate
SMILESCOc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.O.O
InChIInChI=1S/C15H14N4O.2H2O/c1-11-17-18-15(14-5-3-4-10-16-14)19(11)12-6-8-13(20-2)9-7-12;;/h3-10H,1-2H3;2*1H2
InChIKeyLVGSOLIMLXGNHD-UHFFFAOYSA-N
XLogP1.00
TPSA115.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420824
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456142
5-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133443960
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 1456347
1-[3,4-dihydroxy-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrol-2-yl]ethanone
CID 136954770
N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456344
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride
CID 23460909
7-methoxy-3-pyridin-2-ylimidazo[1,5-a]pyridine
CID 117143060
2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1-phenylethanone
CID 122225438
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
1-bromo-6-methoxy-3-pyridin-2-ylimidazo[1,5-a]pyridine
CID 84744176

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate?
The IUPAC name of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate (CID 139068037) is 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate is COc1ccc(-n2c(C)nnc2-c2ccccn2)cc1.O.O.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate?
The InChIKey is LVGSOLIMLXGNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.2H2O/c1-11-17-18-15(14-5-3-4-10-16-14)19(11)12-6-8-13(20-2)9-7-12;;/h3-10H,1-2H3;2*1H2.
What are the key properties of 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate?
2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate has a molecular weight of 302.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate is sourced from PubChem (CID 139068037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).