5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine

C19H21N5O2S — CID 44609883

IUPAC5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C19H21N5O2S/c1-25-14-7-5-8-15(26-2)18(14)13-10-21-24-19(23-13)20-11-17-22-12-6-3-4-9-16(12)27-17/h5,7-8,10H,3-4,6,9,11H2,1-2H3,(H,20,23,24)
InChIKeyMELTTXHDIODEIG-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.50
Rot. Bonds6

About 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine

5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine (PubChem CID 44609883) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine
PubChem CID44609883
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine
SMILESCOc1cccc(OC)c1-c1cnnc(NCc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C19H21N5O2S/c1-25-14-7-5-8-15(26-2)18(14)13-10-21-24-19(23-13)20-11-17-22-12-6-3-4-9-16(12)27-17/h5,7-8,10H,3-4,6,9,11H2,1-2H3,(H,20,23,24)
InChIKeyMELTTXHDIODEIG-UHFFFAOYSA-N
XLogP3.50
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine with MolForge

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Related Compounds

{[2-({[5-(2,6-Dimethoxyphenyl)-1,2,4-Triazin-3-Yl]amino}methyl)-1,3-Benzothiazol-5-Yl]oxy}acetic Acid
CID 70679459
5-(2,6-dimethoxyphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563320
2-[3-[(5-Methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3-methylphenol
CID 135895407
N-[(3,5-dimethoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689069
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-ol
CID 71573874
5-(2,6-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 25376933
2-[1,3-Benzothiazol-2-ylmethyl-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]acetic acid
CID 44610038
5-(2,6-dimethoxyphenyl)-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68563127
N-(1,3-benzothiazol-2-ylmethyl)-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68563280
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68564294
5-(2,6-dimethoxyphenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-methyl-1,2,4-triazin-3-amine
CID 68564912
2-[[[5-(2,6-Dimethoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1,3-benzothiazol-5-amine
CID 68565251

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine (CID 44609883) is 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine is COc1cccc(OC)c1-c1cnnc(NCc2nc3c(s2)CCCC3)n1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine?
The InChIKey is MELTTXHDIODEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-25-14-7-5-8-15(26-2)18(14)13-10-21-24-19(23-13)20-11-17-22-12-6-3-4-9-16(12)27-17/h5,7-8,10H,3-4,6,9,11H2,1-2H3,(H,20,23,24).
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine?
5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine has a molecular weight of 383.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 44609883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).