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

C11H18ClN3O — CID 63385697

IUPAC3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CC1CCCCO1
InChIInChI=1S/C11H18ClN3O/c1-8(2)10-13-14-11(12)15(10)7-9-5-3-4-6-16-9/h8-9H,3-7H2,1-2H3
InChIKeyDTXZZNZQMOKMSX-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.62
Rot. Bonds3

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

3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63385697) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63385697
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CC1CCCCO1
InChIInChI=1S/C11H18ClN3O/c1-8(2)10-13-14-11(12)15(10)7-9-5-3-4-6-16-9/h8-9H,3-7H2,1-2H3
InChIKeyDTXZZNZQMOKMSX-UHFFFAOYSA-N
XLogP2.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole (CID 63385697) is 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1CC1CCCCO1.
What is the InChIKey of 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is DTXZZNZQMOKMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-8(2)10-13-14-11(12)15(10)7-9-5-3-4-6-16-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63385697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).