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

C13H12BrN5S — CID 43734028

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
SMILESCc1nnnn1-c1cccc(NCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrN5S/c1-9-16-17-18-19(9)12-4-2-3-11(6-12)15-7-13-5-10(14)8-20-13/h2-6,8,15H,7H2,1H3
InChIKeyPOUHNWQFDXBVQL-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.41
Rot. Bonds4

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

N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline (PubChem CID 43734028) has the molecular formula C13H12BrN5S and a molecular weight of 350.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
PubChem CID43734028
Molecular FormulaC13H12BrN5S
Molecular Weight350.25 g/mol
Exact Mass349.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
SMILESCc1nnnn1-c1cccc(NCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrN5S/c1-9-16-17-18-19(9)12-4-2-3-11(6-12)15-7-13-5-10(14)8-20-13/h2-6,8,15H,7H2,1H3
InChIKeyPOUHNWQFDXBVQL-UHFFFAOYSA-N
XLogP3.41
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-methyltetrazol-1-yl)-N-(pyrimidin-5-ylmethyl)aniline
CID 62758600
N-[(3-methylfuran-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 115744001
3-(5-methyltetrazol-1-yl)-N-prop-2-ynylaniline
CID 63951883
N-[(2-ethylpyrazol-3-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 115762802
N-[(1-methylpyrrol-3-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 66398115
3-(5-methyltetrazol-1-yl)-N-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]aniline
CID 71985226
N-[(1-methylimidazol-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 62350456
3-(5-methyltetrazol-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 78882875
N-(2-methylbutyl)-3-(5-methyltetrazol-1-yl)aniline
CID 43733948
N-[(2,3-dimethoxyphenyl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78882897
N-[(1-tert-butylpyrazol-4-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78887873
1-bromo-N-[3-(5-methyltetrazol-1-yl)phenyl]methanesulfonamide
CID 83093455

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline (CID 43734028) is N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline is Cc1nnnn1-c1cccc(NCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline?
The InChIKey is POUHNWQFDXBVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5S/c1-9-16-17-18-19(9)12-4-2-3-11(6-12)15-7-13-5-10(14)8-20-13/h2-6,8,15H,7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline has a molecular weight of 350.25 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline is sourced from PubChem (CID 43734028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).