1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C19H20N6O4S — CID 58975996

IUPAC1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)nn2-c2nc3c(OC)cccc3s2)cc(OC)c1OC
InChIInChI=1S/C19H20N6O4S/c1-26-11-6-5-7-14-15(11)22-19(30-14)25-18(23-17(20)24-25)21-10-8-12(27-2)16(29-4)13(9-10)28-3/h5-9H,1-4H3,(H3,20,21,23,24)
InChIKeyWMLSGSIBGKDORO-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.24
Rot. Bonds7

About 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58975996) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58975996
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)nn2-c2nc3c(OC)cccc3s2)cc(OC)c1OC
InChIInChI=1S/C19H20N6O4S/c1-26-11-6-5-7-14-15(11)22-19(30-14)25-18(23-17(20)24-25)21-10-8-12(27-2)16(29-4)13(9-10)28-3/h5-9H,1-4H3,(H3,20,21,23,24)
InChIKeyWMLSGSIBGKDORO-UHFFFAOYSA-N
XLogP3.24
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58975996) is 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)nn2-c2nc3c(OC)cccc3s2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is WMLSGSIBGKDORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-26-11-6-5-7-14-15(11)22-19(30-14)25-18(23-17(20)24-25)21-10-8-12(27-2)16(29-4)13(9-10)28-3/h5-9H,1-4H3,(H3,20,21,23,24).
What are the key properties of 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 428.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58975996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).