5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine

C16H20N6OS — CID 50955967

IUPAC5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1-n1nc(CC(C)C)nc1Cc1nnc(N)s1
InChIInChI=1S/C16H20N6OS/c1-10(2)8-13-18-14(9-15-19-20-16(17)24-15)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,20)
InChIKeyOTDUCFHABVRZBB-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.50
Rot. Bonds6

About 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine

5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 50955967) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID50955967
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1-n1nc(CC(C)C)nc1Cc1nnc(N)s1
InChIInChI=1S/C16H20N6OS/c1-10(2)8-13-18-14(9-15-19-20-16(17)24-15)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,20)
InChIKeyOTDUCFHABVRZBB-UHFFFAOYSA-N
XLogP2.50
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 50955967) is 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine is COc1ccccc1-n1nc(CC(C)C)nc1Cc1nnc(N)s1.
What is the InChIKey of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OTDUCFHABVRZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-10(2)8-13-18-14(9-15-19-20-16(17)24-15)22(21-13)11-6-4-5-7-12(11)23-3/h4-7,10H,8-9H2,1-3H3,(H2,17,20).
What are the key properties of 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 344.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 50955967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).