3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole

C11H20ClN3O — CID 65053596

IUPAC3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(COC)C(C)C
InChIInChI=1S/C11H20ClN3O/c1-5-6-10-13-14-11(12)15(10)9(7-16-4)8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyAKJNYSWVJZUULP-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.73
Rot. Bonds6

About 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole

3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole (PubChem CID 65053596) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole
PubChem CID65053596
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(COC)C(C)C
InChIInChI=1S/C11H20ClN3O/c1-5-6-10-13-14-11(12)15(10)9(7-16-4)8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyAKJNYSWVJZUULP-UHFFFAOYSA-N
XLogP2.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole (CID 65053596) is 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C(COC)C(C)C.
What is the InChIKey of 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole?
The InChIKey is AKJNYSWVJZUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-5-6-10-13-14-11(12)15(10)9(7-16-4)8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole?
3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole has a molecular weight of 245.75 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methoxy-3-methylbutan-2-yl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 65053596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).