3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole

C10H17N3 — CID 59539705

IUPAC3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole
SMILESCn1nc(C(C)(C)C)nc1C1CC1
InChIInChI=1S/C10H17N3/c1-10(2,3)9-11-8(7-5-6-7)13(4)12-9/h7H,5-6H2,1-4H3
InChIKeyWFGCMCAGLPOINJ-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.99
Rot. Bonds1

About 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole

3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole (PubChem CID 59539705) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole
PubChem CID59539705
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole
SMILESCn1nc(C(C)(C)C)nc1C1CC1
InChIInChI=1S/C10H17N3/c1-10(2,3)9-11-8(7-5-6-7)13(4)12-9/h7H,5-6H2,1-4H3
InChIKeyWFGCMCAGLPOINJ-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole (CID 59539705) is 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole is Cn1nc(C(C)(C)C)nc1C1CC1.
What is the InChIKey of 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole?
The InChIKey is WFGCMCAGLPOINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-10(2,3)9-11-8(7-5-6-7)13(4)12-9/h7H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole?
3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole has a molecular weight of 179.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyclopropyl-1-methyl-1,2,4-triazole is sourced from PubChem (CID 59539705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).