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

C7H13N3 — CID 20626541

IUPAC3-tert-butyl-1-methyl-1,2,4-triazole
SMILESCn1cnc(C(C)(C)C)n1
InChIInChI=1S/C7H13N3/c1-7(2,3)6-8-5-10(4)9-6/h5H,1-4H3
InChIKeyGBUMFJYSAFLNGN-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.11
Rot. Bonds

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

3-tert-butyl-1-methyl-1,2,4-triazole (PubChem CID 20626541) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1,2,4-triazole
PubChem CID20626541
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name3-tert-butyl-1-methyl-1,2,4-triazole
SMILESCn1cnc(C(C)(C)C)n1
InChIInChI=1S/C7H13N3/c1-7(2,3)6-8-5-10(4)9-6/h5H,1-4H3
InChIKeyGBUMFJYSAFLNGN-UHFFFAOYSA-N
XLogP1.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethynyl-1-methyl-1H-1,2,4-triazole
CID 12201383
3-tert-butyl-1H-1,2,4-triazole
CID 15745252
4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713
3-cyclopropyl-4-methyl-4H-1,2,4-triazole
CID 46318327
3-methyl-4-propyl-4H-1,2,4-triazole
CID 53870217
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetonitrile
CID 59872479
3-tert-butyl-5-chloro-4-methyl-4H-1,2,4-triazole
CID 63383807
1,3-Dimethyl-1,2,4-triazole
CID 307977
1,3,4-Trimethyl-1,2,4-triazol-4-ium
CID 11796926
5-isopropyl-1-methyl-1H-1,2,4-triazole
CID 15496056
5-Cyclopropyl-1-methyl-1,2,4-triazole
CID 15496057

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-1-methyl-1,2,4-triazole (CID 20626541) is 3-tert-butyl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-1-methyl-1,2,4-triazole is Cn1cnc(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-1,2,4-triazole?
The InChIKey is GBUMFJYSAFLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-7(2,3)6-8-5-10(4)9-6/h5H,1-4H3.
What are the key properties of 3-tert-butyl-1-methyl-1,2,4-triazole?
3-tert-butyl-1-methyl-1,2,4-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 20626541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).