4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C22H32N4O4S — CID 118122345

IUPAC4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(Sc1n[nH]c(N)n1)C1=CCOC1=O
InChIInChI=1S/C22H32N4O4S/c1-12-4-5-16-21(2,8-6-17(28)22(16,3)11-27)14(12)10-15(13-7-9-30-18(13)29)31-20-24-19(23)25-26-20/h7,14-17,27-28H,1,4-6,8-11H2,2-3H3,(H3,23,24,25,26)
InChIKeyPMPVVDSYHCVIIB-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.46
Rot. Bonds6

About 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 118122345) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID118122345
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(Sc1n[nH]c(N)n1)C1=CCOC1=O
InChIInChI=1S/C22H32N4O4S/c1-12-4-5-16-21(2,8-6-17(28)22(16,3)11-27)14(12)10-15(13-7-9-30-18(13)29)31-20-24-19(23)25-26-20/h7,14-17,27-28H,1,4-6,8-11H2,2-3H3,(H3,23,24,25,26)
InChIKeyPMPVVDSYHCVIIB-UHFFFAOYSA-N
XLogP2.46
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 118122345) is 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(Sc1n[nH]c(N)n1)C1=CCOC1=O.
What is the InChIKey of 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is PMPVVDSYHCVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-12-4-5-16-21(2,8-6-17(28)22(16,3)11-27)14(12)10-15(13-7-9-30-18(13)29)31-20-24-19(23)25-26-20/h7,14-17,27-28H,1,4-6,8-11H2,2-3H3,(H3,23,24,25,26).
What are the key properties of 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 448.59 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 118122345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).