N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline

C16H23N5O2S — CID 86788944

IUPACN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline
SMILESCCc1n[nH]c(CNc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C16H23N5O2S/c1-2-15-18-16(20-19-15)12-17-13-7-6-8-14(11-13)24(22,23)21-9-4-3-5-10-21/h6-8,11,17H,2-5,9-10,12H2,1H3,(H,18,19,20)
InChIKeyDGSUDEZMAJRRDX-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.15
Rot. Bonds6

About N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline (PubChem CID 86788944) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline
PubChem CID86788944
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline
SMILESCCc1n[nH]c(CNc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C16H23N5O2S/c1-2-15-18-16(20-19-15)12-17-13-7-6-8-14(11-13)24(22,23)21-9-4-3-5-10-21/h6-8,11,17H,2-5,9-10,12H2,1H3,(H,18,19,20)
InChIKeyDGSUDEZMAJRRDX-UHFFFAOYSA-N
XLogP2.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline (CID 86788944) is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline is CCc1n[nH]c(CNc2cccc(S(=O)(=O)N3CCCCC3)c2)n1.
What is the InChIKey of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
The InChIKey is DGSUDEZMAJRRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-2-15-18-16(20-19-15)12-17-13-7-6-8-14(11-13)24(22,23)21-9-4-3-5-10-21/h6-8,11,17H,2-5,9-10,12H2,1H3,(H,18,19,20).
What are the key properties of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline?
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline has a molecular weight of 349.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 86788944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).