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

C11H18ClN3O — CID 63385782

IUPAC3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC1CCOC1
InChIInChI=1S/C11H18ClN3O/c1-11(2,3)9-13-14-10(12)15(9)6-8-4-5-16-7-8/h8H,4-7H2,1-3H3
InChIKeyDITPPLKDPAVNDD-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.27
Rot. Bonds2

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

3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole (PubChem CID 63385782) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole
PubChem CID63385782
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC1CCOC1
InChIInChI=1S/C11H18ClN3O/c1-11(2,3)9-13-14-10(12)15(9)6-8-4-5-16-7-8/h8H,4-7H2,1-3H3
InChIKeyDITPPLKDPAVNDD-UHFFFAOYSA-N
XLogP2.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Methoxypropyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
CID 68301577
3,4-Dimethyl-5-(oxolan-3-yl)-1,2,4-triazole
CID 145396936
3-Propan-2-ylspiro[5,7-dihydropyrrolo[2,1-c][1,2,4]triazole-6,3'-oxetane]
CID 155157432
3-(Oxolan-3-yl)-1,5-di(propan-2-yl)-1,2,4-triazole
CID 176773719
3-Chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 55182587
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 61038589
3-Chloro-4-(2-ethoxyethyl)-5-propan-2-yl-1,2,4-triazole
CID 63383638
3-Tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole
CID 63383695
3-Chloro-4-(3-ethoxypropyl)-5-ethyl-1,2,4-triazole
CID 63384244
3-Chloro-4-(3-ethoxypropyl)-5-propyl-1,2,4-triazole
CID 63384292
3-Chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole
CID 63384293
3-Chloro-5-cyclopropyl-4-(3-ethoxypropyl)-1,2,4-triazole
CID 63384294

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole (CID 63385782) is 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CC1CCOC1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole?
The InChIKey is DITPPLKDPAVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-11(2,3)9-13-14-10(12)15(9)6-8-4-5-16-7-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.27, 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-(oxolan-3-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 63385782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).