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

C13H9BrClFN4S — CID 102834651

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCc2cc(Br)c(Cl)s2)ccc1-n1cncn1
InChIInChI=1S/C13H9BrClFN4S/c14-10-4-9(21-13(10)15)5-18-8-1-2-12(11(16)3-8)20-7-17-6-19-20/h1-4,6-7,18H,5H2
InChIKeySSKGMGSBMFOYOX-UHFFFAOYSA-N
MW387.67 g/mol
LogP4.50
Rot. Bonds4

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

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 102834651) has the molecular formula C13H9BrClFN4S and a molecular weight of 387.67 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
PubChem CID102834651
Molecular FormulaC13H9BrClFN4S
Molecular Weight387.67 g/mol
Exact Mass385.94
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCc2cc(Br)c(Cl)s2)ccc1-n1cncn1
InChIInChI=1S/C13H9BrClFN4S/c14-10-4-9(21-13(10)15)5-18-8-1-2-12(11(16)3-8)20-7-17-6-19-20/h1-4,6-7,18H,5H2
InChIKeySSKGMGSBMFOYOX-UHFFFAOYSA-N
XLogP4.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
3-fluoro-N-(1H-pyrrol-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 55060265
5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]quinoxalin-6-amine
CID 102834356
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline (CID 102834651) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is Fc1cc(NCc2cc(Br)c(Cl)s2)ccc1-n1cncn1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is SSKGMGSBMFOYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN4S/c14-10-4-9(21-13(10)15)5-18-8-1-2-12(11(16)3-8)20-7-17-6-19-20/h1-4,6-7,18H,5H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 387.67 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 102834651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).