6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine

C20H12Cl2N4S — CID 46822213

IUPAC6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine
SMILESClc1cc(Cl)c2nnc(SCc3nc4ccccc4c4ccccc34)n2c1
InChIInChI=1S/C20H12Cl2N4S/c21-12-9-16(22)19-24-25-20(26(19)10-12)27-11-18-15-7-2-1-5-13(15)14-6-3-4-8-17(14)23-18/h1-10H,11H2
InChIKeyVUDYHRQAJWGFDE-UHFFFAOYSA-N
MW411.32 g/mol
LogP6.03
Rot. Bonds3

About 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine

6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine (PubChem CID 46822213) has the molecular formula C20H12Cl2N4S and a molecular weight of 411.32 g/mol. Its IUPAC name is 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine.

Molecular Properties

Compound Name6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine
PubChem CID46822213
Molecular FormulaC20H12Cl2N4S
Molecular Weight411.32 g/mol
Exact Mass410.02
IUPAC Name6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine
SMILESClc1cc(Cl)c2nnc(SCc3nc4ccccc4c4ccccc34)n2c1
InChIInChI=1S/C20H12Cl2N4S/c21-12-9-16(22)19-24-25-20(26(19)10-12)27-11-18-15-7-2-1-5-13(15)14-6-3-4-8-17(14)23-18/h1-10H,11H2
InChIKeyVUDYHRQAJWGFDE-UHFFFAOYSA-N
XLogP6.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile
CID 4993396
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]benzamide
CID 7878429
6-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenanthridine
CID 23965795
N-[(2-chlorophenyl)methyl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 3931199
N-[(4-chlorophenyl)methyl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 4214364
1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
CID 29180949
2-[(1S)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766351
N-(2,1,3-benzothiadiazol-4-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 30684087
5-(4-chlorophenyl)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 35498960
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2546208
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135535612
N-(2-acetylphenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 2522652

Frequently Asked Questions

What is the IUPAC name of 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine?
The IUPAC name of 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine (CID 46822213) is 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine.
What is the SMILES notation for 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine?
The canonical SMILES for 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine is Clc1cc(Cl)c2nnc(SCc3nc4ccccc4c4ccccc34)n2c1.
What is the InChIKey of 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine?
The InChIKey is VUDYHRQAJWGFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4S/c21-12-9-16(22)19-24-25-20(26(19)10-12)27-11-18-15-7-2-1-5-13(15)14-6-3-4-8-17(14)23-18/h1-10H,11H2.
What are the key properties of 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine?
6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine has a molecular weight of 411.32 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine is sourced from PubChem (CID 46822213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).