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

C14H13N5OS2 — CID 8706240

IUPACN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3ncn[nH]3)n2)cc1
InChIInChI=1S/C14H13N5OS2/c1-9-2-4-10(5-3-9)11-6-21-14(17-11)18-12(20)7-22-13-15-8-16-19-13/h2-6,8H,7H2,1H3,(H,15,16,19)(H,17,18,20)
InChIKeyMPLWJRZGPUJTHQ-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.97
Rot. Bonds5

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

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 8706240) has the molecular formula C14H13N5OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID8706240
Molecular FormulaC14H13N5OS2
Molecular Weight331.43 g/mol
Exact Mass331.06
IUPAC NameN-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3ncn[nH]3)n2)cc1
InChIInChI=1S/C14H13N5OS2/c1-9-2-4-10(5-3-9)11-6-21-14(17-11)18-12(20)7-22-13-15-8-16-19-13/h2-6,8H,7H2,1H3,(H,15,16,19)(H,17,18,20)
InChIKeyMPLWJRZGPUJTHQ-UHFFFAOYSA-N
XLogP2.97
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 8706240) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1ccc(-c2csc(NC(=O)CSc3ncn[nH]3)n2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is MPLWJRZGPUJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS2/c1-9-2-4-10(5-3-9)11-6-21-14(17-11)18-12(20)7-22-13-15-8-16-19-13/h2-6,8H,7H2,1H3,(H,15,16,19)(H,17,18,20).
What are the key properties of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 331.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 8706240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).