N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline

C13H11Br2N5S — CID 102832323

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
SMILESCn1nnnc1-c1cccc(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H11Br2N5S/c1-20-13(17-18-19-20)8-3-2-4-9(5-8)16-7-10-6-11(14)12(15)21-10/h2-6,16H,7H2,1H3
InChIKeyTZUSLJFIYGYXKV-UHFFFAOYSA-N
MW429.14 g/mol
LogP4.08
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline

N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline (PubChem CID 102832323) has the molecular formula C13H11Br2N5S and a molecular weight of 429.14 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
PubChem CID102832323
Molecular FormulaC13H11Br2N5S
Molecular Weight429.14 g/mol
Exact Mass426.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
SMILESCn1nnnc1-c1cccc(NCc2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H11Br2N5S/c1-20-13(17-18-19-20)8-3-2-4-9(5-8)16-7-10-6-11(14)12(15)21-10/h2-6,16H,7H2,1H3
InChIKeyTZUSLJFIYGYXKV-UHFFFAOYSA-N
XLogP4.08
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.14
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 43687122
3-(1-methyltetrazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55248719
N-[(1-methylimidazol-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 62357094
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 43687182
N-(cyclopropylmethyl)-3-(1-methyltetrazol-5-yl)aniline
CID 43687184
N'-tert-butyl-N-[3-(1-methyltetrazol-5-yl)phenyl]ethane-1,2-diamine
CID 107444969
1-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]methanesulfonamide
CID 83092605
5-(3-bromophenyl)-1-methyltetrazole
CID 66904947
N-(2-methylpentyl)-3-(1-methyltetrazol-5-yl)aniline
CID 43687104
N-(3-methoxy-2-methylpropyl)-3-(1-methyltetrazol-5-yl)aniline
CID 116500940
1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 55698907
N-[(4,5-dibromothiophen-2-yl)methyl]-3-pyrazol-1-ylaniline
CID 102833729

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline (CID 102832323) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline is Cn1nnnc1-c1cccc(NCc2cc(Br)c(Br)s2)c1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline?
The InChIKey is TZUSLJFIYGYXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N5S/c1-20-13(17-18-19-20)8-3-2-4-9(5-8)16-7-10-6-11(14)12(15)21-10/h2-6,16H,7H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline has a molecular weight of 429.14 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline is sourced from PubChem (CID 102832323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).