2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline

C15H22N4O2S — CID 100665409

IUPAC2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1nnc(C(C)C)n1C
InChIInChI=1S/C15H22N4O2S/c1-5-22(20,21)13-9-7-6-8-12(13)16-10-14-17-18-15(11(2)3)19(14)4/h6-9,11,16H,5,10H2,1-4H3
InChIKeyBHXCYBNHYWPOSP-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.34
Rot. Bonds6

About 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline

2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 100665409) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID100665409
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1nnc(C(C)C)n1C
InChIInChI=1S/C15H22N4O2S/c1-5-22(20,21)13-9-7-6-8-12(13)16-10-14-17-18-15(11(2)3)19(14)4/h6-9,11,16H,5,10H2,1-4H3
InChIKeyBHXCYBNHYWPOSP-UHFFFAOYSA-N
XLogP2.34
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline (CID 100665409) is 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline is CCS(=O)(=O)c1ccccc1NCc1nnc(C(C)C)n1C.
What is the InChIKey of 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is BHXCYBNHYWPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-5-22(20,21)13-9-7-6-8-12(13)16-10-14-17-18-15(11(2)3)19(14)4/h6-9,11,16H,5,10H2,1-4H3.
What are the key properties of 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 322.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 100665409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).