1-(3-methylbutyl)-4-propyltriazole

C10H19N3 — CID 68679793

IUPAC1-(3-methylbutyl)-4-propyltriazole
SMILESCCCc1cn(CCC(C)C)nn1
InChIInChI=1S/C10H19N3/c1-4-5-10-8-13(12-11-10)7-6-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyBNGQZEZLLLYYMU-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.28
Rot. Bonds5

About 1-(3-methylbutyl)-4-propyltriazole

1-(3-methylbutyl)-4-propyltriazole (PubChem CID 68679793) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-propyltriazole.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-propyltriazole
PubChem CID68679793
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name1-(3-methylbutyl)-4-propyltriazole
SMILESCCCc1cn(CCC(C)C)nn1
InChIInChI=1S/C10H19N3/c1-4-5-10-8-13(12-11-10)7-6-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyBNGQZEZLLLYYMU-UHFFFAOYSA-N
XLogP2.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
4-(2-methylpropyl)-1-propyltriazole
CID 89029688
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
4-cyclopropyl-1-(3-methylbutyl)triazole
CID 139426325
4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
CID 130446232
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
1-(6,6-dimethylheptyl)-4-propyltriazole
CID 157335389
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-4-propyltriazole?
The IUPAC name of 1-(3-methylbutyl)-4-propyltriazole (CID 68679793) is 1-(3-methylbutyl)-4-propyltriazole.
What is the SMILES notation for 1-(3-methylbutyl)-4-propyltriazole?
The canonical SMILES for 1-(3-methylbutyl)-4-propyltriazole is CCCc1cn(CCC(C)C)nn1.
What is the InChIKey of 1-(3-methylbutyl)-4-propyltriazole?
The InChIKey is BNGQZEZLLLYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-5-10-8-13(12-11-10)7-6-9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-4-propyltriazole?
1-(3-methylbutyl)-4-propyltriazole has a molecular weight of 181.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-propyltriazole is sourced from PubChem (CID 68679793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).