5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole

C10H17N3 — CID 59128857

IUPAC5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1ncnn1CC1CC1
InChIInChI=1S/C10H17N3/c1-10(2,3)9-11-7-12-13(9)6-8-4-5-8/h7-8H,4-6H2,1-3H3
InChIKeyXJKHRMOHSQVLKW-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.99
Rot. Bonds2

About 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole

5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole (PubChem CID 59128857) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole
PubChem CID59128857
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1ncnn1CC1CC1
InChIInChI=1S/C10H17N3/c1-10(2,3)9-11-7-12-13(9)6-8-4-5-8/h7-8H,4-6H2,1-3H3
InChIKeyXJKHRMOHSQVLKW-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole (CID 59128857) is 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole is CC(C)(C)c1ncnn1CC1CC1.
What is the InChIKey of 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole?
The InChIKey is XJKHRMOHSQVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-10(2,3)9-11-7-12-13(9)6-8-4-5-8/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole?
5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole has a molecular weight of 179.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(cyclopropylmethyl)-1,2,4-triazole is sourced from PubChem (CID 59128857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).