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

C14H13FN4O — CID 60933579

IUPAC3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3cncn3)c(F)c2)o1
InChIInChI=1S/C14H13FN4O/c1-10-2-4-12(20-10)7-17-11-3-5-14(13(15)6-11)19-9-16-8-18-19/h2-6,8-9,17H,7H2,1H3
InChIKeyKMCWIOVVOVZODN-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.92
Rot. Bonds4

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

3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60933579) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60933579
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3cncn3)c(F)c2)o1
InChIInChI=1S/C14H13FN4O/c1-10-2-4-12(20-10)7-17-11-3-5-14(13(15)6-11)19-9-16-8-18-19/h2-6,8-9,17H,7H2,1H3
InChIKeyKMCWIOVVOVZODN-UHFFFAOYSA-N
XLogP2.92
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 55060265
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102834651
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673373
3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
N-[(5-ethylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 62345471
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 60933579) is 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is Cc1ccc(CNc2ccc(-n3cncn3)c(F)c2)o1.
What is the InChIKey of 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is KMCWIOVVOVZODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-10-2-4-12(20-10)7-17-11-3-5-14(13(15)6-11)19-9-16-8-18-19/h2-6,8-9,17H,7H2,1H3.
What are the key properties of 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 272.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60933579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).