N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

C17H12FN5S — CID 45247421

IUPACN-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(-c2cnnc(NCc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C17H12FN5S/c18-12-7-5-11(6-8-12)14-9-20-23-17(22-14)19-10-16-21-13-3-1-2-4-15(13)24-16/h1-9H,10H2,(H,19,22,23)
InChIKeyQLMDGYQXDNLDPJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.90
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine (PubChem CID 45247421) has the molecular formula C17H12FN5S and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
PubChem CID45247421
Molecular FormulaC17H12FN5S
Molecular Weight337.38 g/mol
Exact Mass337.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(-c2cnnc(NCc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C17H12FN5S/c18-12-7-5-11(6-8-12)14-9-20-23-17(22-14)19-10-16-21-13-3-1-2-4-15(13)24-16/h1-9H,10H2,(H,19,22,23)
InChIKeyQLMDGYQXDNLDPJ-UHFFFAOYSA-N
XLogP3.90
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)-1,2,4-triazin-3-amine
CID 25275557
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 7300594
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,4-difluorophenyl)methanamine
CID 28665051
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
CID 68562270
2-[2-(4-fluorophenyl)ethyl]-1,3-benzothiazole
CID 56978575
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
CID 90864949
5-(2-methoxy-6-methylphenyl)-N-([1,3]thiazolo[4,5-c]pyridin-2-ylmethyl)-1,2,4-triazin-3-amine
CID 68563776
5-(2,6-dimethylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
CID 68565478
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine (CID 45247421) is N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine is Fc1ccc(-c2cnnc(NCc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is QLMDGYQXDNLDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5S/c18-12-7-5-11(6-8-12)14-9-20-23-17(22-14)19-10-16-21-13-3-1-2-4-15(13)24-16/h1-9H,10H2,(H,19,22,23).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine?
N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 337.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 45247421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).