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

C15H18N6OS — CID 50958365

IUPAC5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1-n1nc(C(C)C)nc1Cc1nnc(N)s1
InChIInChI=1S/C15H18N6OS/c1-9(2)14-17-12(8-13-18-19-15(16)23-13)21(20-14)10-6-4-5-7-11(10)22-3/h4-7,9H,8H2,1-3H3,(H2,16,19)
InChIKeyRQLNWBMMAGALKL-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.42
Rot. Bonds5

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

5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 50958365) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID50958365
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccccc1-n1nc(C(C)C)nc1Cc1nnc(N)s1
InChIInChI=1S/C15H18N6OS/c1-9(2)14-17-12(8-13-18-19-15(16)23-13)21(20-14)10-6-4-5-7-11(10)22-3/h4-7,9H,8H2,1-3H3,(H2,16,19)
InChIKeyRQLNWBMMAGALKL-UHFFFAOYSA-N
XLogP2.42
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.42
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-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 50958365) is 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine is COc1ccccc1-n1nc(C(C)C)nc1Cc1nnc(N)s1.
What is the InChIKey of 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RQLNWBMMAGALKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-9(2)14-17-12(8-13-18-19-15(16)23-13)21(20-14)10-6-4-5-7-11(10)22-3/h4-7,9H,8H2,1-3H3,(H2,16,19).
What are the key properties of 5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[2-(2-methoxyphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 330.42 g/mol, XLogP of 2.42, 5 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-propan-2-yl-1,2,4-triazol-3-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 50958365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).