[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine

C14H12ClN5S — CID 63081126

IUPAC[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Cl)cc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C14H12ClN5S/c15-11-7-6-10(9-16)13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H,9,16H2
InChIKeyJCRWMHPGRRGTRB-UHFFFAOYSA-N
MW317.81 g/mol
LogP2.93
Rot. Bonds4

About [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine

[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine (PubChem CID 63081126) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
PubChem CID63081126
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Cl)cc1Sc1nnnn1-c1ccccc1
InChIInChI=1S/C14H12ClN5S/c15-11-7-6-10(9-16)13(8-11)21-14-17-18-19-20(14)12-4-2-1-3-5-12/h1-8H,9,16H2
InChIKeyJCRWMHPGRRGTRB-UHFFFAOYSA-N
XLogP2.93
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 594148
5-chloro-4-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 66078113
[4-chloro-2-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 114323919
3-fluoro-4-(1-phenyltetrazol-5-yl)sulfanylaniline
CID 28972796
[3-(1-phenyltetrazol-5-yl)sulfanylpyrazin-2-yl]methanamine
CID 62685186
4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine
CID 43753427
[3-bromo-5-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 102818673
6-chloro-4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylquinoline
CID 1039190
4-chloro-2-phenyl-5-(1-phenyltetrazol-5-yl)sulfanylpyridazin-3-one
CID 9212270
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
3,3,3-trifluoro-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 43753027

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
The IUPAC name of [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine (CID 63081126) is [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine.
What is the SMILES notation for [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
The canonical SMILES for [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine is NCc1ccc(Cl)cc1Sc1nnnn1-c1ccccc1.
What is the InChIKey of [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
The InChIKey is JCRWMHPGRRGTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S/c15-11-7-6-10(9-16)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 [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine?
[4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine has a molecular weight of 317.81 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(1-phenyltetrazol-5-yl)sulfanylphenyl]methanamine is sourced from PubChem (CID 63081126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).