[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine

C14H12BrN5S — CID 102818673

IUPAC[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
SMILESNCc1cc(Br)cc(Sc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H12BrN5S/c15-11-6-10(9-16)7-13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H,9,16H2
InChIKeyLFABGZXXFOGUTA-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.03
Rot. Bonds4

About [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine

[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine (PubChem CID 102818673) has the molecular formula C14H12BrN5S and a molecular weight of 362.26 g/mol. Its IUPAC name is [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
PubChem CID102818673
Molecular FormulaC14H12BrN5S
Molecular Weight362.26 g/mol
Exact Mass361.00
IUPAC Name[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
SMILESNCc1cc(Br)cc(Sc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C14H12BrN5S/c15-11-6-10(9-16)7-13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H,9,16H2
InChIKeyLFABGZXXFOGUTA-UHFFFAOYSA-N
XLogP3.03
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1-phenyltetrazol-5-yl)sulfanylpyrazin-2-yl]methanamine
CID 62685186
[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 63081126
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
[5-(1-phenyltetrazol-5-yl)sulfanyl-1,2-oxazol-3-yl]methanol
CID 11414680
4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 114904973
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390
5-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 115622292
3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-4-phenyl-1,3-thiazole
CID 18778747
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
CID 9108489
3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
The IUPAC name of [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine (CID 102818673) is [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
The canonical SMILES for [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine is NCc1cc(Br)cc(Sc2nnnn2-c2ccccc2)c1.
What is the InChIKey of [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
The InChIKey is LFABGZXXFOGUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5S/c15-11-6-10(9-16)7-13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H,9,16H2.
What are the key properties of [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine has a molecular weight of 362.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine is sourced from PubChem (CID 102818673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).