2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole

C6H6ClN5S2 — CID 104602715

IUPAC2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCn1ncnc1SCc1nnc(Cl)s1
InChIInChI=1S/C6H6ClN5S2/c1-12-6(8-3-9-12)13-2-4-10-11-5(7)14-4/h3H,2H2,1H3
InChIKeyGAODLTNTIGMDJH-UHFFFAOYSA-N
MW247.74 g/mol
LogP1.61
Rot. Bonds3

About 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole

2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 104602715) has the molecular formula C6H6ClN5S2 and a molecular weight of 247.74 g/mol. Its IUPAC name is 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID104602715
Molecular FormulaC6H6ClN5S2
Molecular Weight247.74 g/mol
Exact Mass246.98
IUPAC Name2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCn1ncnc1SCc1nnc(Cl)s1
InChIInChI=1S/C6H6ClN5S2/c1-12-6(8-3-9-12)13-2-4-10-11-5(7)14-4/h3H,2H2,1H3
InChIKeyGAODLTNTIGMDJH-UHFFFAOYSA-N
XLogP1.61
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methyl]ethanamine
CID 104604770
4-chloro-5,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thieno[2,3-d]pyrimidine
CID 104602712
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2H-tetrazole
CID 130666192
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiadiazol-5-amine
CID 104603985
2-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 104588089
5-chloro-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-2-amine
CID 104604017
2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607278
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
2-chloro-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80606343
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 104602580
3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 104603671

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole (CID 104602715) is 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole is Cn1ncnc1SCc1nnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is GAODLTNTIGMDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN5S2/c1-12-6(8-3-9-12)13-2-4-10-11-5(7)14-4/h3H,2H2,1H3.
What are the key properties of 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 247.74 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 104602715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).