(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide

C12H14ClN5OS — CID 8860177

IUPAC(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
SMILESC[C@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C12H14ClN5OS/c1-8(11(19)17(2)3)20-12-14-15-16-18(12)10-6-4-5-9(13)7-10/h4-8H,1-3H3/t8-/m0/s1
InChIKeyZBSGUYVAJFPKJW-QMMMGPOBSA-N
MW311.80 g/mol
LogP1.88
Rot. Bonds4

About (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide

(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide (PubChem CID 8860177) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
PubChem CID8860177
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
SMILESC[C@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C12H14ClN5OS/c1-8(11(19)17(2)3)20-12-14-15-16-18(12)10-6-4-5-9(13)7-10/h4-8H,1-3H3/t8-/m0/s1
InChIKeyZBSGUYVAJFPKJW-QMMMGPOBSA-N
XLogP1.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2S)-N,N-dimethyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8915829
(2S)-N-benzyl-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
CID 8859379
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8859040
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
1-[(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]imidazolidin-2-one
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CID 94669729
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 8859328
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 8859071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide (CID 8860177) is (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide is C[C@H](Sc1nnnn1-c1cccc(Cl)c1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide?
The InChIKey is ZBSGUYVAJFPKJW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-8(11(19)17(2)3)20-12-14-15-16-18(12)10-6-4-5-9(13)7-10/h4-8H,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide?
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide has a molecular weight of 311.80 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide is sourced from PubChem (CID 8860177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).