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

C14H13FN4S — CID 60934311

IUPAC3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C14H13FN4S/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
InChIKeyLBMTUAVOCBZTMK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.39
Rot. Bonds4

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

3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60934311) has the molecular formula C14H13FN4S and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60934311
Molecular FormulaC14H13FN4S
Molecular Weight288.35 g/mol
Exact Mass288.08
IUPAC Name3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3cncn3)c(F)c2)s1
InChIInChI=1S/C14H13FN4S/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
InChIKeyLBMTUAVOCBZTMK-UHFFFAOYSA-N
XLogP3.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Phenyl-N*3*-thiophen-2-ylmethyl-1H-[1,2,4]triazole-3,5-diamine
CID 651954
N-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)aniline
CID 75385174
N-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)aniline
CID 75385176
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17463777
N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide
CID 142967119
2-(4-fluorophenyl)sulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 36389098
N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-thiophen-2-ylethanamine
CID 47019361
N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
CID 47025411
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-thiophen-2-ylbutanamide
CID 47049162
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 47071215
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47071218
(E)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiophen-3-ylprop-2-enamide
CID 47071223

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 60934311) is 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is Cc1ccc(CNc2ccc(-n3cncn3)c(F)c2)s1.
What is the InChIKey of 3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is LBMTUAVOCBZTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4S/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-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-[(5-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 288.35 g/mol, XLogP of 3.39, 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-methylthiophen-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60934311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).