2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole

C13H13N5OS2 — CID 75509124

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole
SMILESCCc1nc(S(=O)Cc2nnc(-c3ccccc3)s2)n[nH]1
InChIInChI=1S/C13H13N5OS2/c1-2-10-14-13(18-15-10)21(19)8-11-16-17-12(20-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15,18)
InChIKeyWKZWBTIKLGTOOH-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.19
Rot. Bonds5

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 75509124) has the molecular formula C13H13N5OS2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID75509124
Molecular FormulaC13H13N5OS2
Molecular Weight319.41 g/mol
Exact Mass319.06
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole
SMILESCCc1nc(S(=O)Cc2nnc(-c3ccccc3)s2)n[nH]1
InChIInChI=1S/C13H13N5OS2/c1-2-10-14-13(18-15-10)21(19)8-11-16-17-12(20-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15,18)
InChIKeyWKZWBTIKLGTOOH-UHFFFAOYSA-N
XLogP2.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole (CID 75509124) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole is CCc1nc(S(=O)Cc2nnc(-c3ccccc3)s2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is WKZWBTIKLGTOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-2-10-14-13(18-15-10)21(19)8-11-16-17-12(20-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,15,18).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 319.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfinylmethyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 75509124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).