1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine

C17H20ClN5S — CID 143434692

IUPAC1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine
SMILESCCCC(NCC1=CCC=CS1)c1nnn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN5S/c1-2-6-16(19-12-15-9-3-4-10-24-15)17-20-22-23(21-17)14-8-5-7-13(18)11-14/h4-5,7-11,16,19H,2-3,6,12H2,1H3
InChIKeyVYBMLWZIUMRKRV-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.28
Rot. Bonds7

About 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine

1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine (PubChem CID 143434692) has the molecular formula C17H20ClN5S and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine
PubChem CID143434692
Molecular FormulaC17H20ClN5S
Molecular Weight361.90 g/mol
Exact Mass361.11
IUPAC Name1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine
SMILESCCCC(NCC1=CCC=CS1)c1nnn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN5S/c1-2-6-16(19-12-15-9-3-4-10-24-15)17-20-22-23(21-17)14-8-5-7-13(18)11-14/h4-5,7-11,16,19H,2-3,6,12H2,1H3
InChIKeyVYBMLWZIUMRKRV-UHFFFAOYSA-N
XLogP4.28
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(3-chlorophenyl)tetrazol-5-yl]ethyl]-1,3-diazinane
CID 141194236
N'-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethyl]propane-1,3-diamine
CID 143576918
2-(3-chlorophenyl)-5-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]oxy]ethyl]tetrazole
CID 143797429
2-[2-(3-chlorophenyl)tetrazol-5-yl]acetaldehyde
CID 87601401
N-[1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671189
N-[(3-chlorophenyl)methyl]heptan-4-amine
CID 63476473
(1R)-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylbutan-1-amine
CID 124824014
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346590
N-[[1-(3-chlorophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62737561
3-[2-(3-chlorophenyl)tetrazol-5-yl]piperidine-1-carboxylic acid
CID 57459666
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine?
The IUPAC name of 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine (CID 143434692) is 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine?
The canonical SMILES for 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine is CCCC(NCC1=CCC=CS1)c1nnn(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine?
The InChIKey is VYBMLWZIUMRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5S/c1-2-6-16(19-12-15-9-3-4-10-24-15)17-20-22-23(21-17)14-8-5-7-13(18)11-14/h4-5,7-11,16,19H,2-3,6,12H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine?
1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine has a molecular weight of 361.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)tetrazol-5-yl]-N-(4H-thiopyran-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 143434692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).