N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine

C21H15ClN6OS — CID 71597026

IUPACN-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1
InChIInChI=1S/C21H15ClN6OS/c1-29-16-8-9-17-18(11-16)30-21(24-17)27-28-19(13-4-6-15(22)7-5-13)25-26-20(28)14-3-2-10-23-12-14/h2-12H,1H3,(H,24,27)
InChIKeyCRBSXHSEWRHPNJ-UHFFFAOYSA-N
MW434.91 g/mol
LogP5.15
Rot. Bonds5

About N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine

N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 71597026) has the molecular formula C21H15ClN6OS and a molecular weight of 434.91 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID71597026
Molecular FormulaC21H15ClN6OS
Molecular Weight434.91 g/mol
Exact Mass434.07
IUPAC NameN-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1
InChIInChI=1S/C21H15ClN6OS/c1-29-16-8-9-17-18(11-16)30-21(24-17)27-28-19(13-4-6-15(22)7-5-13)25-26-20(28)14-3-2-10-23-12-14/h2-12H,1H3,(H,24,27)
InChIKeyCRBSXHSEWRHPNJ-UHFFFAOYSA-N
XLogP5.15
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine (CID 71597026) is N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine is COc1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is CRBSXHSEWRHPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6OS/c1-29-16-8-9-17-18(11-16)30-21(24-17)27-28-19(13-4-6-15(22)7-5-13)25-26-20(28)14-3-2-10-23-12-14/h2-12H,1H3,(H,24,27).
What are the key properties of N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine?
N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 434.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-4-yl]-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71597026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).