4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole

C14H29N3 — CID 70976394

IUPAC4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole
SMILESCC(C)CCCCN1NNC=C1CCC(C)C
InChIInChI=1S/C14H29N3/c1-12(2)7-5-6-10-17-14(11-15-16-17)9-8-13(3)4/h11-13,15-16H,5-10H2,1-4H3
InChIKeyGOSJKYYZURCLDK-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.42
Rot. Bonds8

About 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole

4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole (PubChem CID 70976394) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole
PubChem CID70976394
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole
SMILESCC(C)CCCCN1NNC=C1CCC(C)C
InChIInChI=1S/C14H29N3/c1-12(2)7-5-6-10-17-14(11-15-16-17)9-8-13(3)4/h11-13,15-16H,5-10H2,1-4H3
InChIKeyGOSJKYYZURCLDK-UHFFFAOYSA-N
XLogP3.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole?
The IUPAC name of 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole (CID 70976394) is 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole.
What is the SMILES notation for 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole?
The canonical SMILES for 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole is CC(C)CCCCN1NNC=C1CCC(C)C.
What is the InChIKey of 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole?
The InChIKey is GOSJKYYZURCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-12(2)7-5-6-10-17-14(11-15-16-17)9-8-13(3)4/h11-13,15-16H,5-10H2,1-4H3.
What are the key properties of 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole?
4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole has a molecular weight of 239.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-3-(5-methylhexyl)-1,2-dihydrotriazole is sourced from PubChem (CID 70976394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).