5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole

C12H23N3 — CID 82986844

IUPAC5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole
SMILESCCCC(CCC)c1nc(C(C)C)n[nH]1
InChIInChI=1S/C12H23N3/c1-5-7-10(8-6-2)12-13-11(9(3)4)14-15-12/h9-10H,5-8H2,1-4H3,(H,13,14,15)
InChIKeySKJCQMFOFXNBKS-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.61
Rot. Bonds6

About 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole

5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 82986844) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID82986844
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole
SMILESCCCC(CCC)c1nc(C(C)C)n[nH]1
InChIInChI=1S/C12H23N3/c1-5-7-10(8-6-2)12-13-11(9(3)4)14-15-12/h9-10H,5-8H2,1-4H3,(H,13,14,15)
InChIKeySKJCQMFOFXNBKS-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole (CID 82986844) is 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole is CCCC(CCC)c1nc(C(C)C)n[nH]1.
What is the InChIKey of 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is SKJCQMFOFXNBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-7-10(8-6-2)12-13-11(9(3)4)14-15-12/h9-10H,5-8H2,1-4H3,(H,13,14,15).
What are the key properties of 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole?
5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 209.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-4-yl-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 82986844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).