N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline

C14H14FN5S — CID 60983668

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESCCc1ncc(CNc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C14H14FN5S/c1-2-14-18-7-11(21-14)6-17-10-3-4-13(12(15)5-10)20-9-16-8-19-20/h3-5,7-9,17H,2,6H2,1H3
InChIKeyIRXGWBQPDVNCMV-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.04
Rot. Bonds5

About N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60983668) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60983668
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESCCc1ncc(CNc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C14H14FN5S/c1-2-14-18-7-11(21-14)6-17-10-3-4-13(12(15)5-10)20-9-16-8-19-20/h3-5,7-9,17H,2,6H2,1H3
InChIKeyIRXGWBQPDVNCMV-UHFFFAOYSA-N
XLogP3.04
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (CID 60983668) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is CCc1ncc(CNc2ccc(-n3cncn3)c(F)c2)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is IRXGWBQPDVNCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S/c1-2-14-18-7-11(21-14)6-17-10-3-4-13(12(15)5-10)20-9-16-8-19-20/h3-5,7-9,17H,2,6H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 303.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60983668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).