3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole

C11H18ClN3O — CID 63389044

IUPAC3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CC1CCCOC1
InChIInChI=1S/C11H18ClN3O/c1-2-4-10-13-14-11(12)15(10)7-9-5-3-6-16-8-9/h9H,2-8H2,1H3
InChIKeyKHRYPPYTVXLYIE-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.31
Rot. Bonds4

About 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole

3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole (PubChem CID 63389044) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole
PubChem CID63389044
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CC1CCCOC1
InChIInChI=1S/C11H18ClN3O/c1-2-4-10-13-14-11(12)15(10)7-9-5-3-6-16-8-9/h9H,2-8H2,1H3
InChIKeyKHRYPPYTVXLYIE-UHFFFAOYSA-N
XLogP2.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(oxan-3-ylmethyl)tetrazole
CID 54156265
2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136393
3-chloro-4-(2,2-difluoroethyl)-5-propyl-1,2,4-triazole
CID 115408772
3-methyl-1-(oxan-3-ylmethyl)pyrazole
CID 130610539
3-(3-chloropentyl)oxane
CID 107137866
3-(oxan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147909
1-(oxan-3-ylmethyl)pyrrolidine
CID 91805344
5-chloro-1-(oxan-3-ylmethyl)pyrazol-4-ol
CID 117232364
3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole
CID 63384540
2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
CID 103593592
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315
3-methyl-5-(oxan-3-yl)-2-propylimidazol-4-amine
CID 63737711

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole (CID 63389044) is 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CC1CCCOC1.
What is the InChIKey of 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole?
The InChIKey is KHRYPPYTVXLYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-2-4-10-13-14-11(12)15(10)7-9-5-3-6-16-8-9/h9H,2-8H2,1H3.
What are the key properties of 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63389044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).