N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C13H10ClN5OS2 — CID 25021160

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H10ClN5OS2/c14-9-3-1-8(2-4-9)10-5-21-13(17-10)18-11(20)6-22-12-15-7-16-19-12/h1-5,7H,6H2,(H,15,16,19)(H,17,18,20)
InChIKeyQLMPMOKBDJOKIF-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.31
Rot. Bonds5

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 25021160) has the molecular formula C13H10ClN5OS2 and a molecular weight of 351.84 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID25021160
Molecular FormulaC13H10ClN5OS2
Molecular Weight351.84 g/mol
Exact Mass351.00
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C13H10ClN5OS2/c14-9-3-1-8(2-4-9)10-5-21-13(17-10)18-11(20)6-22-12-15-7-16-19-12/h1-5,7H,6H2,(H,15,16,19)(H,17,18,20)
InChIKeyQLMPMOKBDJOKIF-UHFFFAOYSA-N
XLogP3.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 25021160) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is QLMPMOKBDJOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5OS2/c14-9-3-1-8(2-4-9)10-5-21-13(17-10)18-11(20)6-22-12-15-7-16-19-12/h1-5,7H,6H2,(H,15,16,19)(H,17,18,20).
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 351.84 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 25021160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).