N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine

C13H18BrN5S — CID 82975688

IUPACN-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Sc1nnnn1C
InChIInChI=1S/C13H18BrN5S/c1-4-7-15-9(2)11-6-5-10(14)8-12(11)20-13-16-17-18-19(13)3/h5-6,8-9,15H,4,7H2,1-3H3
InChIKeyUBRYMQLCTJJLRN-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.18
Rot. Bonds6

About N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 82975688) has the molecular formula C13H18BrN5S and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID82975688
Molecular FormulaC13H18BrN5S
Molecular Weight356.29 g/mol
Exact Mass355.05
IUPAC NameN-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Sc1nnnn1C
InChIInChI=1S/C13H18BrN5S/c1-4-7-15-9(2)11-6-5-10(14)8-12(11)20-13-16-17-18-19(13)3/h5-6,8-9,15H,4,7H2,1-3H3
InChIKeyUBRYMQLCTJJLRN-UHFFFAOYSA-N
XLogP3.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanol
CID 82973772
N-[1-[4-bromo-2-(2-chlorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82955742
N-[1-(4-bromo-2-butan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82975390
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
1-[5-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]-N-methylmethanamine
CID 114062032
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]butan-2-amine
CID 63819603
N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethanone
CID 82971679
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine (CID 82975688) is N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1Sc1nnnn1C.
What is the InChIKey of N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is UBRYMQLCTJJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5S/c1-4-7-15-9(2)11-6-5-10(14)8-12(11)20-13-16-17-18-19(13)3/h5-6,8-9,15H,4,7H2,1-3H3.
What are the key properties of N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 356.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82975688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).