2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole

C11H23N3 — CID 69385535

IUPAC2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C)C1C(C)(C)C
InChIInChI=1S/C11H23N3/c1-6-7-8-14-10(11(2,3)4)13(5)9-12-14/h9-10H,6-8H2,1-5H3
InChIKeyXESFEOCMXKZOQD-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.35
Rot. Bonds3

About 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole

2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole (PubChem CID 69385535) has the molecular formula C11H23N3 and a molecular weight of 197.33 g/mol. Its IUPAC name is 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
PubChem CID69385535
Molecular FormulaC11H23N3
Molecular Weight197.33 g/mol
Exact Mass197.19
IUPAC Name2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C)C1C(C)(C)C
InChIInChI=1S/C11H23N3/c1-6-7-8-14-10(11(2,3)4)13(5)9-12-14/h9-10H,6-8H2,1-5H3
InChIKeyXESFEOCMXKZOQD-UHFFFAOYSA-N
XLogP2.35
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
CID 69382853
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 69383253

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole (CID 69385535) is 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole is CCCCN1N=CN(C)C1C(C)(C)C.
What is the InChIKey of 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole?
The InChIKey is XESFEOCMXKZOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3/c1-6-7-8-14-10(11(2,3)4)13(5)9-12-14/h9-10H,6-8H2,1-5H3.
What are the key properties of 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole?
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole has a molecular weight of 197.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole is sourced from PubChem (CID 69385535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).