5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole

C16H17N5OS2 — CID 139218585

IUPAC5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
SMILESCOc1ccc(CSc2nnc(-c3snnc3C)n2C2CC2)cc1
InChIInChI=1S/C16H17N5OS2/c1-10-14(24-20-17-10)15-18-19-16(21(15)12-5-6-12)23-9-11-3-7-13(22-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyQIWHALNGXOSOKQ-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.74
Rot. Bonds6

About 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole

5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole (PubChem CID 139218585) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
PubChem CID139218585
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole
SMILESCOc1ccc(CSc2nnc(-c3snnc3C)n2C2CC2)cc1
InChIInChI=1S/C16H17N5OS2/c1-10-14(24-20-17-10)15-18-19-16(21(15)12-5-6-12)23-9-11-3-7-13(22-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3
InChIKeyQIWHALNGXOSOKQ-UHFFFAOYSA-N
XLogP3.74
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The IUPAC name of 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole (CID 139218585) is 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole.
What is the SMILES notation for 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The canonical SMILES for 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole is COc1ccc(CSc2nnc(-c3snnc3C)n2C2CC2)cc1.
What is the InChIKey of 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
The InChIKey is QIWHALNGXOSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-10-14(24-20-17-10)15-18-19-16(21(15)12-5-6-12)23-9-11-3-7-13(22-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3.
What are the key properties of 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole?
5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole has a molecular weight of 359.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyclopropyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-4-methylthiadiazole is sourced from PubChem (CID 139218585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).