1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole

C18H19N3O2 — CID 134138192

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole
SMILESCC1(C)OC[C@H](Cn2cc(-c3ccc4ccccc4c3)nn2)O1
InChIInChI=1S/C18H19N3O2/c1-18(2)22-12-16(23-18)10-21-11-17(19-20-21)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11,16H,10,12H2,1-2H3/t16-/m0/s1
InChIKeyNTJKJAWYVYJNMO-INIZCTEOSA-N
MW309.37 g/mol
LogP3.25
Rot. Bonds3

About 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole (PubChem CID 134138192) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole
PubChem CID134138192
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole
SMILESCC1(C)OC[C@H](Cn2cc(-c3ccc4ccccc4c3)nn2)O1
InChIInChI=1S/C18H19N3O2/c1-18(2)22-12-16(23-18)10-21-11-17(19-20-21)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11,16H,10,12H2,1-2H3/t16-/m0/s1
InChIKeyNTJKJAWYVYJNMO-INIZCTEOSA-N
XLogP3.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole (CID 134138192) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole is CC1(C)OC[C@H](Cn2cc(-c3ccc4ccccc4c3)nn2)O1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole?
The InChIKey is NTJKJAWYVYJNMO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2)22-12-16(23-18)10-21-11-17(19-20-21)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,11,16H,10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole has a molecular weight of 309.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-naphthalen-2-yltriazole is sourced from PubChem (CID 134138192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).