5-(3,3-dimethylbutyl)-1H-1,2,4-triazole

C8H15N3 — CID 59380834

IUPAC5-(3,3-dimethylbutyl)-1H-1,2,4-triazole
SMILESCC(C)(C)CCc1ncn[nH]1
InChIInChI=1S/C8H15N3/c1-8(2,3)5-4-7-9-6-10-11-7/h6H,4-5H2,1-3H3,(H,9,10,11)
InChIKeyQPCDVRCITSRZLX-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.78
Rot. Bonds2

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

5-(3,3-dimethylbutyl)-1H-1,2,4-triazole (PubChem CID 59380834) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,3-dimethylbutyl)-1H-1,2,4-triazole
PubChem CID59380834
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name5-(3,3-dimethylbutyl)-1H-1,2,4-triazole
SMILESCC(C)(C)CCc1ncn[nH]1
InChIInChI=1S/C8H15N3/c1-8(2,3)5-4-7-9-6-10-11-7/h6H,4-5H2,1-3H3,(H,9,10,11)
InChIKeyQPCDVRCITSRZLX-UHFFFAOYSA-N
XLogP1.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethyl-1,2,4(1H)-triazole
CID 23891
3-Isopropyl-1H-1,2,4-triazole
CID 21547708
s-Triazole, 3-propyl-
CID 519726
3-tert-butyl-1H-1,2,4-triazole
CID 15745252
3-Cyclobutyl-1H-1,2,4-triazole
CID 19067937
3-Heptadecyl-1H-1,2,4-triazole
CID 558137
5-butyl-1H-1,2,4-triazole
CID 558187
3-Propyl-1H-1,2,4-triazole hydrochloride
CID 75530988
4,4-dimethyl-1-(4H-1,2,4-triazol-3-yl)pentan-1-amine dihydrochloride
CID 119032830
3-methyl-3-(1H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 146155144
5-(3-fluoropropyl)-1H-1,2,4-triazole
CID 67571226
5-(1-fluoropropyl)-1H-1,2,4-triazole
CID 67572104

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole (CID 59380834) is 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole is CC(C)(C)CCc1ncn[nH]1.
What is the InChIKey of 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole?
The InChIKey is QPCDVRCITSRZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-8(2,3)5-4-7-9-6-10-11-7/h6H,4-5H2,1-3H3,(H,9,10,11).
What are the key properties of 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole?
5-(3,3-dimethylbutyl)-1H-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutyl)-1H-1,2,4-triazole is sourced from PubChem (CID 59380834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).