3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole

C10H18ClN3O — CID 63389088

IUPAC3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole
SMILESCOCCCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C10H18ClN3O/c1-8(2)9-12-13-10(11)14(9)6-4-5-7-15-3/h8H,4-7H2,1-3H3
InChIKeyXYLXHVNTXAGEBZ-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.48
Rot. Bonds6

About 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63389088) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63389088
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole
SMILESCOCCCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C10H18ClN3O/c1-8(2)9-12-13-10(11)14(9)6-4-5-7-15-3/h8H,4-7H2,1-3H3
InChIKeyXYLXHVNTXAGEBZ-UHFFFAOYSA-N
XLogP2.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole (CID 63389088) is 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole is COCCCCn1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is XYLXHVNTXAGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-8(2)9-12-13-10(11)14(9)6-4-5-7-15-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 231.73 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxybutyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63389088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).