N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C15H15ClN6OS2 — CID 5243160

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H15ClN6OS2/c1-3-11(24-15-21-17-8-22(15)2)12(23)18-14-20-19-13(25-14)9-4-6-10(16)7-5-9/h4-8,11H,3H2,1-2H3,(H,18,20,23)
InChIKeyJTBYBWFOZUAKKR-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.50
Rot. Bonds6

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 5243160) has the molecular formula C15H15ClN6OS2 and a molecular weight of 394.91 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID5243160
Molecular FormulaC15H15ClN6OS2
Molecular Weight394.91 g/mol
Exact Mass394.04
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H15ClN6OS2/c1-3-11(24-15-21-17-8-22(15)2)12(23)18-14-20-19-13(25-14)9-4-6-10(16)7-5-9/h4-8,11H,3H2,1-2H3,(H,18,20,23)
InChIKeyJTBYBWFOZUAKKR-UHFFFAOYSA-N
XLogP3.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 5243160) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is JTBYBWFOZUAKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6OS2/c1-3-11(24-15-21-17-8-22(15)2)12(23)18-14-20-19-13(25-14)9-4-6-10(16)7-5-9/h4-8,11H,3H2,1-2H3,(H,18,20,23).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 394.91 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 5243160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).