5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C12H13N5O4S — CID 91302559

IUPAC5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(CCn2cncn2)cc1O
InChIInChI=1S/C12H13N5O4S/c18-11-5-9(3-4-16-8-13-7-14-16)1-2-10(11)17-6-12(19)15-22(17,20)21/h1-2,5-8,15,18-19H,3-4H2
InChIKeyKJFVBPGMUCKOSJ-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.24
Rot. Bonds4

About 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91302559) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91302559
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(CCn2cncn2)cc1O
InChIInChI=1S/C12H13N5O4S/c18-11-5-9(3-4-16-8-13-7-14-16)1-2-10(11)17-6-12(19)15-22(17,20)21/h1-2,5-8,15,18-19H,3-4H2
InChIKeyKJFVBPGMUCKOSJ-UHFFFAOYSA-N
XLogP0.24
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90895549
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
5-[2-hydroxy-4-(1,3-thiazol-2-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91016800
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91043077
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
3-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91475996

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91302559) is 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(CCn2cncn2)cc1O.
What is the InChIKey of 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is KJFVBPGMUCKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S/c18-11-5-9(3-4-16-8-13-7-14-16)1-2-10(11)17-6-12(19)15-22(17,20)21/h1-2,5-8,15,18-19H,3-4H2.
What are the key properties of 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 323.33 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91302559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).