5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole

C9H15N3O2 — CID 169098592

IUPAC5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole
SMILESCOC1C(C)OCCC1c1ncn[nH]1
InChIInChI=1S/C9H15N3O2/c1-6-8(13-2)7(3-4-14-6)9-10-5-11-12-9/h5-8H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyQCWSTQBXZXCILT-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.71
Rot. Bonds2

About 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole

5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole (PubChem CID 169098592) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole
PubChem CID169098592
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole
SMILESCOC1C(C)OCCC1c1ncn[nH]1
InChIInChI=1S/C9H15N3O2/c1-6-8(13-2)7(3-4-14-6)9-10-5-11-12-9/h5-8H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyQCWSTQBXZXCILT-UHFFFAOYSA-N
XLogP0.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
CID 57093227
5-[3-(oxan-3-yl)propyl]-1H-1,2,4-triazole
CID 57175526
5-(oxan-2-ylmethyl)-1H-1,2,4-triazole
CID 70122417
3-(oxan-4-yl)-1H-1,2,4-triazole
CID 91375415
5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
CID 118564359
5-(3-methoxycyclohexyl)-1H-1,2,4-triazole
CID 140427147
5-(oxan-4-ylmethyl)-1H-1,2,4-triazole
CID 141026891
5-[4-(methoxymethyl)octan-3-yl]-1H-1,2,4-triazole
CID 141199487
5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
CID 141394418
[3-(2-methylpropoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-yl] formate
CID 174440373
oxan-3-yl(1H-1,2,4-triazol-5-yl)methanol
CID 107136113
N-methyl-1-(2-methyloxan-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 132305050

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole (CID 169098592) is 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole is COC1C(C)OCCC1c1ncn[nH]1.
What is the InChIKey of 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is QCWSTQBXZXCILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6-8(13-2)7(3-4-14-6)9-10-5-11-12-9/h5-8H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole?
5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 197.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-2-methyloxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 169098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).