5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole

C11H21N3 — CID 160535592

IUPAC5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole
SMILESCCCCC(CC)C(C)c1ncn[nH]1
InChIInChI=1S/C11H21N3/c1-4-6-7-10(5-2)9(3)11-12-8-13-14-11/h8-10H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyQWCNOCGIDBSPRR-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.12
Rot. Bonds6

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

5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole (PubChem CID 160535592) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole
PubChem CID160535592
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole
SMILESCCCCC(CC)C(C)c1ncn[nH]1
InChIInChI=1S/C11H21N3/c1-4-6-7-10(5-2)9(3)11-12-8-13-14-11/h8-10H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyQWCNOCGIDBSPRR-UHFFFAOYSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole (CID 160535592) is 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole is CCCCC(CC)C(C)c1ncn[nH]1.
What is the InChIKey of 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole?
The InChIKey is QWCNOCGIDBSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-4-6-7-10(5-2)9(3)11-12-8-13-14-11/h8-10H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole?
5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole has a molecular weight of 195.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 160535592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).