4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane

C19H22N4S — CID 166291470

IUPAC4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane
SMILESc1ccc2cc(-n3cc(CCN4CCCSCC4)nn3)ccc2c1
InChIInChI=1S/C19H22N4S/c1-2-5-17-14-19(7-6-16(17)4-1)23-15-18(20-21-23)8-10-22-9-3-12-24-13-11-22/h1-2,4-7,14-15H,3,8-13H2
InChIKeyGUXNUSCBZBYINX-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.40
Rot. Bonds4

About 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane

4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane (PubChem CID 166291470) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane
PubChem CID166291470
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane
SMILESc1ccc2cc(-n3cc(CCN4CCCSCC4)nn3)ccc2c1
InChIInChI=1S/C19H22N4S/c1-2-5-17-14-19(7-6-16(17)4-1)23-15-18(20-21-23)8-10-22-9-3-12-24-13-11-22/h1-2,4-7,14-15H,3,8-13H2
InChIKeyGUXNUSCBZBYINX-UHFFFAOYSA-N
XLogP3.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane?
The IUPAC name of 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane (CID 166291470) is 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane.
What is the SMILES notation for 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane?
The canonical SMILES for 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane is c1ccc2cc(-n3cc(CCN4CCCSCC4)nn3)ccc2c1.
What is the InChIKey of 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane?
The InChIKey is GUXNUSCBZBYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-2-5-17-14-19(7-6-16(17)4-1)23-15-18(20-21-23)8-10-22-9-3-12-24-13-11-22/h1-2,4-7,14-15H,3,8-13H2.
What are the key properties of 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane?
4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane has a molecular weight of 338.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-naphthalen-2-yltriazol-4-yl)ethyl]-1,4-thiazepane is sourced from PubChem (CID 166291470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).