(2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one

C12H10ClN3O2 — CID 95987500

IUPAC(2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one
SMILESC[C@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1n1cncn1
InChIInChI=1S/C12H10ClN3O2/c1-7-11(16-6-14-5-15-16)12(17)9-4-8(13)2-3-10(9)18-7/h2-7,11H,1H3/t7-,11+/m1/s1
InChIKeyGYSXUVXPYIOLEI-HQJQHLMTSA-N
MW263.68 g/mol
LogP2.14
Rot. Bonds1

About (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one

(2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one (PubChem CID 95987500) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one
PubChem CID95987500
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name(2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one
SMILESC[C@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1n1cncn1
InChIInChI=1S/C12H10ClN3O2/c1-7-11(16-6-14-5-15-16)12(17)9-4-8(13)2-3-10(9)18-7/h2-7,11H,1H3/t7-,11+/m1/s1
InChIKeyGYSXUVXPYIOLEI-HQJQHLMTSA-N
XLogP2.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one (CID 95987500) is (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one is C[C@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1n1cncn1.
What is the InChIKey of (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one?
The InChIKey is GYSXUVXPYIOLEI-HQJQHLMTSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-7-11(16-6-14-5-15-16)12(17)9-4-8(13)2-3-10(9)18-7/h2-7,11H,1H3/t7-,11+/m1/s1.
What are the key properties of (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one?
(2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one has a molecular weight of 263.68 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-chloro-2-methyl-3-(1,2,4-triazol-1-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 95987500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).