(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C17H16ClN3O3S — CID 6558501

IUPAC(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESC=CCn1c(-c2ccccc2Cl)nn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S
InChIInChI=1S/C17H16ClN3O3S/c1-2-7-20-15(10-5-3-4-6-11(10)18)19-21(17(20)25)12-8-13(22)16-23-9-14(12)24-16/h2-6,12,14,16H,1,7-9H2/t12-,14-,16-/m1/s1
InChIKeyMXPRLZSQCRUBMN-XNRPHZJLSA-N
MW377.85 g/mol
LogP3.18
Rot. Bonds4

About (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6558501) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID6558501
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESC=CCn1c(-c2ccccc2Cl)nn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S
InChIInChI=1S/C17H16ClN3O3S/c1-2-7-20-15(10-5-3-4-6-11(10)18)19-21(17(20)25)12-8-13(22)16-23-9-14(12)24-16/h2-6,12,14,16H,1,7-9H2/t12-,14-,16-/m1/s1
InChIKeyMXPRLZSQCRUBMN-XNRPHZJLSA-N
XLogP3.18
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

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Related Compounds

(1S,2R,5R)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6548703
(1S,2S,5S)-2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7567642
(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1205281
(1R,2R,5S)-2-(3-anilino-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11865324
(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6987692
(1S,2R,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 124553999
(1R,2R,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 98226083
(2S,3S)-2-amino-3-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]butanoic acid
CID 102149063
(1R,2R,5S)-2-[5-(2-fluorophenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1264042
2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4517588
2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 133269092
(1R,2R,5S)-2-[4-(4-methylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11895991

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6558501) is (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is C=CCn1c(-c2ccccc2Cl)nn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S.
What is the InChIKey of (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is MXPRLZSQCRUBMN-XNRPHZJLSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-2-7-20-15(10-5-3-4-6-11(10)18)19-21(17(20)25)12-8-13(22)16-23-9-14(12)24-16/h2-6,12,14,16H,1,7-9H2/t12-,14-,16-/m1/s1.
What are the key properties of (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 377.85 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[3-(2-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6558501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).