3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide

C19H21N5OS — CID 47068537

IUPAC3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide
SMILESCc1ccc(-n2nnnc2SCc2cccc(C(=O)N(C)C)c2)cc1C
InChIInChI=1S/C19H21N5OS/c1-13-8-9-17(10-14(13)2)24-19(20-21-22-24)26-12-15-6-5-7-16(11-15)18(25)23(3)4/h5-11H,12H2,1-4H3
InChIKeyVMUSOCKTOHARAB-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.27
Rot. Bonds5

About 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide

3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide (PubChem CID 47068537) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide
PubChem CID47068537
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide
SMILESCc1ccc(-n2nnnc2SCc2cccc(C(=O)N(C)C)c2)cc1C
InChIInChI=1S/C19H21N5OS/c1-13-8-9-17(10-14(13)2)24-19(20-21-22-24)26-12-15-6-5-7-16(11-15)18(25)23(3)4/h5-11H,12H2,1-4H3
InChIKeyVMUSOCKTOHARAB-UHFFFAOYSA-N
XLogP3.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide (CID 47068537) is 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide is Cc1ccc(-n2nnnc2SCc2cccc(C(=O)N(C)C)c2)cc1C.
What is the InChIKey of 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
The InChIKey is VMUSOCKTOHARAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-8-9-17(10-14(13)2)24-19(20-21-22-24)26-12-15-6-5-7-16(11-15)18(25)23(3)4/h5-11H,12H2,1-4H3.
What are the key properties of 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide?
3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide has a molecular weight of 367.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 47068537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).