3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole

C12H21N3 — CID 71182153

IUPAC3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(C2CC2)nnc1C(C)(C)C
InChIInChI=1S/C12H21N3/c1-8(2)15-10(9-6-7-9)13-14-11(15)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyYHBWVUMRCHSOSQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.03
Rot. Bonds2

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

3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole (PubChem CID 71182153) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole
PubChem CID71182153
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(C2CC2)nnc1C(C)(C)C
InChIInChI=1S/C12H21N3/c1-8(2)15-10(9-6-7-9)13-14-11(15)12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyYHBWVUMRCHSOSQ-UHFFFAOYSA-N
XLogP3.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.03
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-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole (CID 71182153) is 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(C2CC2)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole?
The InChIKey is YHBWVUMRCHSOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-8(2)15-10(9-6-7-9)13-14-11(15)12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole?
3-tert-butyl-5-cyclopropyl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 207.32 g/mol, XLogP of 3.03, 2 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-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 71182153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).