3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline

C12H17N5O2S — CID 71978327

IUPAC3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H17N5O2S/c1-3-7-17-12(14-15-16-17)9-13-10-5-4-6-11(8-10)20(2,18)19/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyGFSRZVBDSDBKDG-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.10
Rot. Bonds6

About 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline

3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline (PubChem CID 71978327) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline
PubChem CID71978327
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline
SMILESCCCn1nnnc1CNc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H17N5O2S/c1-3-7-17-12(14-15-16-17)9-13-10-5-4-6-11(8-10)20(2,18)19/h4-6,8,13H,3,7,9H2,1-2H3
InChIKeyGFSRZVBDSDBKDG-UHFFFAOYSA-N
XLogP1.10
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline (CID 71978327) is 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline is CCCn1nnnc1CNc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline?
The InChIKey is GFSRZVBDSDBKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-3-7-17-12(14-15-16-17)9-13-10-5-4-6-11(8-10)20(2,18)19/h4-6,8,13H,3,7,9H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline?
3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline has a molecular weight of 295.37 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(1-propyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 71978327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).