ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide

C16H23N5O2S — CID 90872953

IUPACethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide
SMILESCC.Cc1cc2nnc(C(C)(C)Nc3ccccc3)n2[nH]1.O=S=O
InChIInChI=1S/C14H17N5.C2H6.O2S/c1-10-9-12-16-17-13(19(12)18-10)14(2,3)15-11-7-5-4-6-8-11;1-2;1-3-2/h4-9,15,18H,1-3H3;1-2H3;
InChIKeySPMVXEIBANRCFJ-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.07
Rot. Bonds3

About ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide

ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide (PubChem CID 90872953) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide.

Molecular Properties

Compound Nameethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide
PubChem CID90872953
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Nameethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide
SMILESCC.Cc1cc2nnc(C(C)(C)Nc3ccccc3)n2[nH]1.O=S=O
InChIInChI=1S/C14H17N5.C2H6.O2S/c1-10-9-12-16-17-13(19(12)18-10)14(2,3)15-11-7-5-4-6-8-11;1-2;1-3-2/h4-9,15,18H,1-3H3;1-2H3;
InChIKeySPMVXEIBANRCFJ-UHFFFAOYSA-N
XLogP3.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide?
The IUPAC name of ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide (CID 90872953) is ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide.
What is the SMILES notation for ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide?
The canonical SMILES for ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide is CC.Cc1cc2nnc(C(C)(C)Nc3ccccc3)n2[nH]1.O=S=O.
What is the InChIKey of ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide?
The InChIKey is SPMVXEIBANRCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5.C2H6.O2S/c1-10-9-12-16-17-13(19(12)18-10)14(2,3)15-11-7-5-4-6-8-11;1-2;1-3-2/h4-9,15,18H,1-3H3;1-2H3;.
What are the key properties of ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide?
ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide has a molecular weight of 349.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-yl]aniline;sulfur dioxide is sourced from PubChem (CID 90872953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).