N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine

C17H18FN5OS — CID 42514410

IUPACN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(-c2cnnc(NCCc3nc(C)c(C)s3)n2)cc1F
InChIInChI=1S/C17H18FN5OS/c1-10-11(2)25-16(21-10)6-7-19-17-22-14(9-20-23-17)12-4-5-15(24-3)13(18)8-12/h4-5,8-9H,6-7H2,1-3H3,(H,19,22,23)
InChIKeyZCIFVVFUGOWYIQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.41
Rot. Bonds6

About N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine (PubChem CID 42514410) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine
PubChem CID42514410
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC NameN-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(-c2cnnc(NCCc3nc(C)c(C)s3)n2)cc1F
InChIInChI=1S/C17H18FN5OS/c1-10-11(2)25-16(21-10)6-7-19-17-22-14(9-20-23-17)12-4-5-15(24-3)13(18)8-12/h4-5,8-9H,6-7H2,1-3H3,(H,19,22,23)
InChIKeyZCIFVVFUGOWYIQ-UHFFFAOYSA-N
XLogP3.41
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine (CID 42514410) is N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine is COc1ccc(-c2cnnc(NCCc3nc(C)c(C)s3)n2)cc1F.
What is the InChIKey of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine?
The InChIKey is ZCIFVVFUGOWYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-10-11(2)25-16(21-10)6-7-19-17-22-14(9-20-23-17)12-4-5-15(24-3)13(18)8-12/h4-5,8-9H,6-7H2,1-3H3,(H,19,22,23).
What are the key properties of N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine?
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine has a molecular weight of 359.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 42514410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).