5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole

C9H17N3 — CID 164943779

IUPAC5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole
SMILESCC(C)(C)C(C)(C)c1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-8(2,3)9(4,5)7-10-6-11-12-7/h6H,1-5H3,(H,10,11,12)
InChIKeyZTNOQFXITNLFRY-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.13
Rot. Bonds1

About 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole

5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole (PubChem CID 164943779) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole
PubChem CID164943779
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole
SMILESCC(C)(C)C(C)(C)c1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-8(2,3)9(4,5)7-10-6-11-12-7/h6H,1-5H3,(H,10,11,12)
InChIKeyZTNOQFXITNLFRY-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;5-(trifluoromethyl)-1H-1,2,4-triazole
CID 175347960
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-1,2,4-triazole
CID 172853821
1-(4-chlorophenyl)-4-methyl-4-(1H-1,2,4-triazol-5-yl)-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
CID 57133418
1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 57008011
2-tert-butyl-4,5-dihydro-1H-imidazole;2-tert-butyl-1H-imidazole;bis(5-tert-butyl-1H-1,2,4-triazole)
CID 157173149
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrimidine-4-carboxamide
CID 146150227
N-ethyl-1H-1,2,4-triazol-5-amine
CID 55284153
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
N-methyl-1H-1,2,4-triazol-5-amine
CID 566828
tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium
CID 166001834
5-(2,2-dimethylpentyl)-1H-1,2,4-triazole
CID 70291611
CID 69093513
CID 69093513

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole (CID 164943779) is 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole is CC(C)(C)C(C)(C)c1ncn[nH]1.
What is the InChIKey of 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole?
The InChIKey is ZTNOQFXITNLFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(2,3)9(4,5)7-10-6-11-12-7/h6H,1-5H3,(H,10,11,12).
What are the key properties of 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole?
5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 164943779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).