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

C14H8Cl2N4S — CID 4993396

IUPAC2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C14H8Cl2N4S/c15-11-5-12(16)13-18-19-14(20(13)7-11)21-8-10-4-2-1-3-9(10)6-17/h1-5,7H,8H2
InChIKeyQJXRTHOFYJHZTA-UHFFFAOYSA-N
MW335.22 g/mol
LogP4.20
Rot. Bonds3

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

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 4993396) has the molecular formula C14H8Cl2N4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile
PubChem CID4993396
Molecular FormulaC14H8Cl2N4S
Molecular Weight335.22 g/mol
Exact Mass333.98
IUPAC Name2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C14H8Cl2N4S/c15-11-5-12(16)13-18-19-14(20(13)7-11)21-8-10-4-2-1-3-9(10)6-17/h1-5,7H,8H2
InChIKeyQJXRTHOFYJHZTA-UHFFFAOYSA-N
XLogP4.20
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

6-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]phenanthridine
CID 46822213
N-[(2-chlorophenyl)methyl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 3931199
1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
CID 29180949
N-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]benzamide
CID 7878429
(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
CID 31578215
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-[(5-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 60732942
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
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-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3989614
6,8-dichloro-3-[2-(3-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 29180084

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile (CID 4993396) is 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is QJXRTHOFYJHZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4S/c15-11-5-12(16)13-18-19-14(20(13)7-11)21-8-10-4-2-1-3-9(10)6-17/h1-5,7H,8H2.
What are the key properties of 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile?
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 335.22 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4993396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).