2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C12H15N5OS — CID 2998072

IUPAC2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(N)=O)c(C)c1
InChIInChI=1S/C12H15N5OS/c1-7-4-5-10(8(2)6-7)17-12(14-15-16-17)19-9(3)11(13)18/h4-6,9H,1-3H3,(H2,13,18)
InChIKeyKLQZEXPQEMAQRU-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.25
Rot. Bonds4

About 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 2998072) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID2998072
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(N)=O)c(C)c1
InChIInChI=1S/C12H15N5OS/c1-7-4-5-10(8(2)6-7)17-12(14-15-16-17)19-9(3)11(13)18/h4-6,9H,1-3H3,(H2,13,18)
InChIKeyKLQZEXPQEMAQRU-UHFFFAOYSA-N
XLogP1.25
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 2998072) is 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1ccc(-n2nnnc2SC(C)C(N)=O)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is KLQZEXPQEMAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-7-4-5-10(8(2)6-7)17-12(14-15-16-17)19-9(3)11(13)18/h4-6,9H,1-3H3,(H2,13,18).
What are the key properties of 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 277.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 2998072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).