N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine

C17H18N6S — CID 170639922

IUPACN-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine
SMILESc1ccc(-c2nc(NCCN3CCSc4ccccc43)n[nH]2)nc1
InChIInChI=1S/C17H18N6S/c1-2-7-15-14(6-1)23(11-12-24-15)10-9-19-17-20-16(21-22-17)13-5-3-4-8-18-13/h1-8H,9-12H2,(H2,19,20,21,22)
InChIKeyQXBQQXYYQQXIPI-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.89
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine

N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine (PubChem CID 170639922) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine
PubChem CID170639922
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC NameN-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine
SMILESc1ccc(-c2nc(NCCN3CCSc4ccccc43)n[nH]2)nc1
InChIInChI=1S/C17H18N6S/c1-2-7-15-14(6-1)23(11-12-24-15)10-9-19-17-20-16(21-22-17)13-5-3-4-8-18-13/h1-8H,9-12H2,(H2,19,20,21,22)
InChIKeyQXBQQXYYQQXIPI-UHFFFAOYSA-N
XLogP2.89
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine (CID 170639922) is N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine is c1ccc(-c2nc(NCCN3CCSc4ccccc43)n[nH]2)nc1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine?
The InChIKey is QXBQQXYYQQXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-2-7-15-14(6-1)23(11-12-24-15)10-9-19-17-20-16(21-22-17)13-5-3-4-8-18-13/h1-8H,9-12H2,(H2,19,20,21,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine?
N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine has a molecular weight of 338.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]-5-pyridin-2-yl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 170639922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).