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

C12H20ClN3O — CID 55185150

IUPAC3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-12(2,3)10-14-15-11(13)16(10)8-9-6-4-5-7-17-9/h9H,4-8H2,1-3H3
InChIKeySPUYYNVCKDNGBW-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.80
Rot. Bonds2

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

3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 55185150) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole
PubChem CID55185150
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC1CCCCO1
InChIInChI=1S/C12H20ClN3O/c1-12(2,3)10-14-15-11(13)16(10)8-9-6-4-5-7-17-9/h9H,4-8H2,1-3H3
InChIKeySPUYYNVCKDNGBW-UHFFFAOYSA-N
XLogP2.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole (CID 55185150) is 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CC1CCCCO1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is SPUYYNVCKDNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-12(2,3)10-14-15-11(13)16(10)8-9-6-4-5-7-17-9/h9H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 257.76 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(oxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 55185150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).