6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one

C13H15ClN4O2S — CID 168639496

IUPAC6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2NCC(O)CCl)c(=O)[nH]1
InChIInChI=1S/C13H15ClN4O2S/c1-21-13-16-12(20)11(17-18-13)9-4-2-3-5-10(9)15-7-8(19)6-14/h2-5,8,15,19H,6-7H2,1H3,(H,16,18,20)
InChIKeyGRCJNAZGDGQEIA-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.57
Rot. Bonds6

About 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one

6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 168639496) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID168639496
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2NCC(O)CCl)c(=O)[nH]1
InChIInChI=1S/C13H15ClN4O2S/c1-21-13-16-12(20)11(17-18-13)9-4-2-3-5-10(9)15-7-8(19)6-14/h2-5,8,15,19H,6-7H2,1H3,(H,16,18,20)
InChIKeyGRCJNAZGDGQEIA-UHFFFAOYSA-N
XLogP1.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol
CID 168639685
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
CID 135442513
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 168579777
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
N-[2-[3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777244
(2R)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136776780
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
5-[(3-chloro-2-hydroxypropyl)amino]-2H-isoquinolin-1-one
CID 168638940
4-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzonitrile
CID 168641046

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 168639496) is 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(-c2ccccc2NCC(O)CCl)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is GRCJNAZGDGQEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-21-13-16-12(20)11(17-18-13)9-4-2-3-5-10(9)15-7-8(19)6-14/h2-5,8,15,19H,6-7H2,1H3,(H,16,18,20).
What are the key properties of 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 326.81 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 168639496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).