5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

C21H16ClN7OS — CID 44610040

IUPAC5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4cc(-c5ccn[nH]5)ccc4Cl)n3)nc2c1
InChIInChI=1S/C21H16ClN7OS/c1-30-13-3-5-19-17(9-13)26-20(31-19)11-23-21-27-18(10-25-29-21)14-8-12(2-4-15(14)22)16-6-7-24-28-16/h2-10H,11H2,1H3,(H,24,28)(H,23,27,29)
InChIKeyKLWIBUKNRGPPBY-UHFFFAOYSA-N
MW449.93 g/mol
LogP4.81
Rot. Bonds6

About 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 44610040) has the molecular formula C21H16ClN7OS and a molecular weight of 449.93 g/mol. Its IUPAC name is 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID44610040
Molecular FormulaC21H16ClN7OS
Molecular Weight449.93 g/mol
Exact Mass449.08
IUPAC Name5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4cc(-c5ccn[nH]5)ccc4Cl)n3)nc2c1
InChIInChI=1S/C21H16ClN7OS/c1-30-13-3-5-19-17(9-13)26-20(31-19)11-23-21-27-18(10-25-29-21)14-8-12(2-4-15(14)22)16-6-7-24-28-16/h2-10H,11H2,1H3,(H,24,28)(H,23,27,29)
InChIKeyKLWIBUKNRGPPBY-UHFFFAOYSA-N
XLogP4.81
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 44610040) is 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4cc(-c5ccn[nH]5)ccc4Cl)n3)nc2c1.
What is the InChIKey of 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is KLWIBUKNRGPPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7OS/c1-30-13-3-5-19-17(9-13)26-20(31-19)11-23-21-27-18(10-25-29-21)14-8-12(2-4-15(14)22)16-6-7-24-28-16/h2-10H,11H2,1H3,(H,24,28)(H,23,27,29).
What are the key properties of 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 449.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 44610040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).