1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine

C21H17ClN8OS — CID 56962667

IUPAC1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESCc1nc(OCc2nc3ccccc3s2)cc(-n2nc(N)nc2Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C21H17ClN8OS/c1-12-25-18(30-17(28-21(23)29-30)9-13-6-7-24-16(22)8-13)10-19(26-12)31-11-20-27-14-4-2-3-5-15(14)32-20/h2-8,10H,9,11H2,1H3,(H2,23,29)
InChIKeyCFBRKGHCYSDBLY-UHFFFAOYSA-N
MW464.94 g/mol
LogP3.78
Rot. Bonds6

About 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine

1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 56962667) has the molecular formula C21H17ClN8OS and a molecular weight of 464.94 g/mol. Its IUPAC name is 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
PubChem CID56962667
Molecular FormulaC21H17ClN8OS
Molecular Weight464.94 g/mol
Exact Mass464.09
IUPAC Name1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESCc1nc(OCc2nc3ccccc3s2)cc(-n2nc(N)nc2Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C21H17ClN8OS/c1-12-25-18(30-17(28-21(23)29-30)9-13-6-7-24-16(22)8-13)10-19(26-12)31-11-20-27-14-4-2-3-5-15(14)32-20/h2-8,10H,9,11H2,1H3,(H2,23,29)
InChIKeyCFBRKGHCYSDBLY-UHFFFAOYSA-N
XLogP3.78
TPSA117.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine (CID 56962667) is 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine is Cc1nc(OCc2nc3ccccc3s2)cc(-n2nc(N)nc2Cc2ccnc(Cl)c2)n1.
What is the InChIKey of 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is CFBRKGHCYSDBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8OS/c1-12-25-18(30-17(28-21(23)29-30)9-13-6-7-24-16(22)8-13)10-19(26-12)31-11-20-27-14-4-2-3-5-15(14)32-20/h2-8,10H,9,11H2,1H3,(H2,23,29).
What are the key properties of 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 464.94 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzothiazol-2-ylmethoxy)-2-methylpyrimidin-4-yl]-5-[(2-chloro-4-pyridinyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 56962667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).