5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole

C14H15N5S2 — CID 57456532

IUPAC5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole
SMILESCCn1c(SCc2ccccc2)nnc1-c1snnc1C
InChIInChI=1S/C14H15N5S2/c1-3-19-13(12-10(2)15-18-21-12)16-17-14(19)20-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyRMDCDDMQIQXVPW-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.42
Rot. Bonds5

About 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole

5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole (PubChem CID 57456532) has the molecular formula C14H15N5S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole.

Molecular Properties

Compound Name5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole
PubChem CID57456532
Molecular FormulaC14H15N5S2
Molecular Weight317.44 g/mol
Exact Mass317.08
IUPAC Name5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole
SMILESCCn1c(SCc2ccccc2)nnc1-c1snnc1C
InChIInChI=1S/C14H15N5S2/c1-3-19-13(12-10(2)15-18-21-12)16-17-14(19)20-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyRMDCDDMQIQXVPW-UHFFFAOYSA-N
XLogP3.42
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole
CID 141309638
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
5-[5-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-4-phenylthiadiazole
CID 142949001
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
4-methyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)thiadiazole
CID 54397147
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
1-[4-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfonylpiperidine
CID 653852
2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 18227756
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19720846

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole?
The IUPAC name of 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole (CID 57456532) is 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole.
What is the SMILES notation for 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole?
The canonical SMILES for 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole is CCn1c(SCc2ccccc2)nnc1-c1snnc1C.
What is the InChIKey of 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole?
The InChIKey is RMDCDDMQIQXVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2/c1-3-19-13(12-10(2)15-18-21-12)16-17-14(19)20-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole?
5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole has a molecular weight of 317.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)-4-methylthiadiazole is sourced from PubChem (CID 57456532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).