4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline

C13H18N4O2S — CID 81190620

IUPAC4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C13H18N4O2S/c1-9(2)17-13(15-8-16-17)7-20(18,19)12-6-11(14)5-4-10(12)3/h4-6,8-9H,7,14H2,1-3H3
InChIKeyDCDMLWOPILJJOR-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.72
Rot. Bonds4

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

4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline (PubChem CID 81190620) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
PubChem CID81190620
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
SMILESCc1ccc(N)cc1S(=O)(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C13H18N4O2S/c1-9(2)17-13(15-8-16-17)7-20(18,19)12-6-11(14)5-4-10(12)3/h4-6,8-9H,7,14H2,1-3H3
InChIKeyDCDMLWOPILJJOR-UHFFFAOYSA-N
XLogP1.72
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline (CID 81190620) is 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline is Cc1ccc(N)cc1S(=O)(=O)Cc1ncnn1C(C)C.
What is the InChIKey of 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
The InChIKey is DCDMLWOPILJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)17-13(15-8-16-17)7-20(18,19)12-6-11(14)5-4-10(12)3/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline has a molecular weight of 294.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81190620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).