3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol

C16H16N4O — CID 43686641

IUPAC3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol
SMILESCn1cnnc1-c1ccc(NCc2cccc(O)c2)cc1
InChIInChI=1S/C16H16N4O/c1-20-11-18-19-16(20)13-5-7-14(8-6-13)17-10-12-3-2-4-15(21)9-12/h2-9,11,17,21H,10H2,1H3
InChIKeyYMIUGOKYCLLSLA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.80
Rot. Bonds4

About 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol

3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol (PubChem CID 43686641) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol
PubChem CID43686641
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol
SMILESCn1cnnc1-c1ccc(NCc2cccc(O)c2)cc1
InChIInChI=1S/C16H16N4O/c1-20-11-18-19-16(20)13-5-7-14(8-6-13)17-10-12-3-2-4-15(21)9-12/h2-9,11,17,21H,10H2,1H3
InChIKeyYMIUGOKYCLLSLA-UHFFFAOYSA-N
XLogP2.80
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol?
The IUPAC name of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol (CID 43686641) is 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol.
What is the SMILES notation for 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol?
The canonical SMILES for 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol is Cn1cnnc1-c1ccc(NCc2cccc(O)c2)cc1.
What is the InChIKey of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol?
The InChIKey is YMIUGOKYCLLSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-20-11-18-19-16(20)13-5-7-14(8-6-13)17-10-12-3-2-4-15(21)9-12/h2-9,11,17,21H,10H2,1H3.
What are the key properties of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol?
3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol has a molecular weight of 280.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol is sourced from PubChem (CID 43686641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).