6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one

C16H16ClN5OS2 — CID 168579777

IUPAC6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(-c2ccccc2NCc2cnc(Cl)s2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN5OS2/c1-2-7-24-16-20-14(23)13(21-22-16)11-5-3-4-6-12(11)18-8-10-9-19-15(17)25-10/h3-6,9,18H,2,7-8H2,1H3,(H,20,22,23)
InChIKeyQRRUVYVKQHRPRG-UHFFFAOYSA-N
MW393.93 g/mol
LogP4.06
Rot. Bonds7

About 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one

6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 168579777) has the molecular formula C16H16ClN5OS2 and a molecular weight of 393.93 g/mol. Its IUPAC name is 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID168579777
Molecular FormulaC16H16ClN5OS2
Molecular Weight393.93 g/mol
Exact Mass393.05
IUPAC Name6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(-c2ccccc2NCc2cnc(Cl)s2)c(=O)[nH]1
InChIInChI=1S/C16H16ClN5OS2/c1-2-7-24-16-20-14(23)13(21-22-16)11-5-3-4-6-12(11)18-8-10-9-19-15(17)25-10/h3-6,9,18H,2,7-8H2,1H3,(H,20,22,23)
InChIKeyQRRUVYVKQHRPRG-UHFFFAOYSA-N
XLogP4.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)aniline
CID 168583670
3-[2-(5-oxo-3-propylsulfanyl-4H-1,2,4-triazin-6-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343098
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-thiophen-3-ylaniline
CID 168581774
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
6-[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
CID 168639496
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
CID 135442513
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
CID 168584225
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-5-methylimidazolidine-2,4-dione
CID 168583817
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyclopropyl-3H-isoindol-1-one
CID 168582484
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one (CID 168579777) is 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one is CCCSc1nnc(-c2ccccc2NCc2cnc(Cl)s2)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is QRRUVYVKQHRPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5OS2/c1-2-7-24-16-20-14(23)13(21-22-16)11-5-3-4-6-12(11)18-8-10-9-19-15(17)25-10/h3-6,9,18H,2,7-8H2,1H3,(H,20,22,23).
What are the key properties of 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 393.93 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-propylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 168579777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).