4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole

C7H12ClN3 — CID 63383526

IUPAC4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1C(C)(C)C
InChIInChI=1S/C7H12ClN3/c1-5-9-10-6(8)11(5)7(2,3)4/h1-4H3
InChIKeyYQJWNSVEAYFCAW-UHFFFAOYSA-N
MW173.65 g/mol
LogP1.99
Rot. Bonds

About 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole

4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole (PubChem CID 63383526) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole
PubChem CID63383526
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole
SMILESCc1nnc(Cl)n1C(C)(C)C
InChIInChI=1S/C7H12ClN3/c1-5-9-10-6(8)11(5)7(2,3)4/h1-4H3
InChIKeyYQJWNSVEAYFCAW-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4,5-dimethyl-4H-1,2,4-triazole
CID 143390
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
1-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146376917
1-Tert-butyl-5-fluoro-3-methyl-1,2,4-triazole
CID 146378200
4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
3-Chloro-5-ethyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215622
3-Chloro-5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215626
3-Chloro-5-methyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215632
3-Chloro-5-propyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215633
4-Tert-butyl-3-(chloromethyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115397971
4-Tert-butyl-3-(chloromethyl)-5-(difluoromethyl)-1,2,4-triazole
CID 115397974
4-Tert-butyl-3-(chloromethyl)-5-(2-fluoropropan-2-yl)-1,2,4-triazole
CID 130561810

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole (CID 63383526) is 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole is Cc1nnc(Cl)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole?
The InChIKey is YQJWNSVEAYFCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c1-5-9-10-6(8)11(5)7(2,3)4/h1-4H3.
What are the key properties of 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole?
4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole has a molecular weight of 173.65 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-5-methyl-1,2,4-triazole is sourced from PubChem (CID 63383526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).