2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole

C11H8ClN5S2 — CID 71858539

IUPAC2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESClc1ccc(-n2cc(CSc3nncs3)nn2)cc1
InChIInChI=1S/C11H8ClN5S2/c12-8-1-3-10(4-2-8)17-5-9(14-16-17)6-18-11-15-13-7-19-11/h1-5,7H,6H2
InChIKeyGPBBSWVOTBWXFB-UHFFFAOYSA-N
MW309.81 g/mol
LogP3.06
Rot. Bonds4

About 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole

2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 71858539) has the molecular formula C11H8ClN5S2 and a molecular weight of 309.81 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID71858539
Molecular FormulaC11H8ClN5S2
Molecular Weight309.81 g/mol
Exact Mass308.99
IUPAC Name2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESClc1ccc(-n2cc(CSc3nncs3)nn2)cc1
InChIInChI=1S/C11H8ClN5S2/c12-8-1-3-10(4-2-8)17-5-9(14-16-17)6-18-11-15-13-7-19-11/h1-5,7H,6H2
InChIKeyGPBBSWVOTBWXFB-UHFFFAOYSA-N
XLogP3.06
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chlorophenyl)triazol-4-yl]methanamine;hydrochloride
CID 178201309
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 46795169
2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302319
1-[1-(4-chlorophenyl)triazol-4-yl]propan-2-one
CID 117167684
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851
2-(thiiran-2-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 175403476
1-(3,4-dichlorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole
CID 75501795
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylbutoxy)methyl]triazole
CID 70803157
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole
CID 58044377
6-(1,3,4-thiadiazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 79238970
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119914161

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole (CID 71858539) is 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole is Clc1ccc(-n2cc(CSc3nncs3)nn2)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is GPBBSWVOTBWXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5S2/c12-8-1-3-10(4-2-8)17-5-9(14-16-17)6-18-11-15-13-7-19-11/h1-5,7H,6H2.
What are the key properties of 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole?
2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 309.81 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)triazol-4-yl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 71858539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).