(4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C19H21N3O — CID 123333406

IUPAC(4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCCC2n1cc(-c2ccccc2)nn1
InChIInChI=1S/C19H21N3O/c1-19-11-10-16(23)12-15(19)8-5-9-18(19)22-13-17(20-21-22)14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-11H2,1H3/t18?,19-/m0/s1
InChIKeyITLHBDAAQKYBPK-GGYWPGCISA-N
MW307.40 g/mol
LogP3.97
Rot. Bonds2

About (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 123333406) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID123333406
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCCC2n1cc(-c2ccccc2)nn1
InChIInChI=1S/C19H21N3O/c1-19-11-10-16(23)12-15(19)8-5-9-18(19)22-13-17(20-21-22)14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-11H2,1H3/t18?,19-/m0/s1
InChIKeyITLHBDAAQKYBPK-GGYWPGCISA-N
XLogP3.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 123333406) is (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@]12CCC(=O)C=C1CCCC2n1cc(-c2ccccc2)nn1.
What is the InChIKey of (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ITLHBDAAQKYBPK-GGYWPGCISA-N. The full InChI is InChI=1S/C19H21N3O/c1-19-11-10-16(23)12-15(19)8-5-9-18(19)22-13-17(20-21-22)14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-11H2,1H3/t18?,19-/m0/s1.
What are the key properties of (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 307.40 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-methyl-5-(4-phenyltriazol-1-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 123333406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).