4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole

C21H25N3O2 — CID 170763077

IUPAC4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
SMILESCC1(C)COC(Cn2cc(C#Cc3ccc(CC4CC4)cc3)nn2)OC1
InChIInChI=1S/C21H25N3O2/c1-21(2)14-25-20(26-15-21)13-24-12-19(22-23-24)10-9-16-3-5-17(6-4-16)11-18-7-8-18/h3-6,12,18,20H,7-8,11,13-15H2,1-2H3
InChIKeyZCXOVYVXSQSMOG-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.03
Rot. Bonds4

About 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole

4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole (PubChem CID 170763077) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
PubChem CID170763077
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
SMILESCC1(C)COC(Cn2cc(C#Cc3ccc(CC4CC4)cc3)nn2)OC1
InChIInChI=1S/C21H25N3O2/c1-21(2)14-25-20(26-15-21)13-24-12-19(22-23-24)10-9-16-3-5-17(6-4-16)11-18-7-8-18/h3-6,12,18,20H,7-8,11,13-15H2,1-2H3
InChIKeyZCXOVYVXSQSMOG-UHFFFAOYSA-N
XLogP3.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
The IUPAC name of 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole (CID 170763077) is 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole.
What is the SMILES notation for 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
The canonical SMILES for 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole is CC1(C)COC(Cn2cc(C#Cc3ccc(CC4CC4)cc3)nn2)OC1.
What is the InChIKey of 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
The InChIKey is ZCXOVYVXSQSMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2)14-25-20(26-15-21)13-24-12-19(22-23-24)10-9-16-3-5-17(6-4-16)11-18-7-8-18/h3-6,12,18,20H,7-8,11,13-15H2,1-2H3.
What are the key properties of 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole?
4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole has a molecular weight of 351.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole is sourced from PubChem (CID 170763077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).