4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

C13H15N3O — CID 135600407

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol
SMILESOc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C13H15N3O/c17-11-7-5-10(6-8-11)13-15-14-12-4-2-1-3-9-16(12)13/h5-8,17H,1-4,9H2
InChIKeyKUDKLPOAPCJLAA-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.38
Rot. Bonds1

About 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol (PubChem CID 135600407) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol
PubChem CID135600407
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol
SMILESOc1ccc(-c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C13H15N3O/c17-11-7-5-10(6-8-11)13-15-14-12-4-2-1-3-9-16(12)13/h5-8,17H,1-4,9H2
InChIKeyKUDKLPOAPCJLAA-UHFFFAOYSA-N
XLogP2.38
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol with MolForge

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
CID 2312645
4-[4-amino-5-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]benzenol
CID 2768020
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl ether
CID 2304109
4-(4H-1,2,4-triazol-3-yl)phenol
CID 135636849
2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433
4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 649850
4-(5-amino-1H-1,2,4-triazol-3-yl)phenol
CID 135629271
3-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899473
4-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899474
4-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899490
4-(1-methyl-1H-1,2,4-triazol-3-yl)phenol
CID 136270902
4-(1-methyl-1H-1,2,4-triazol-5-yl)phenol
CID 136316379

Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol (CID 135600407) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol is Oc1ccc(-c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol?
The InChIKey is KUDKLPOAPCJLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c17-11-7-5-10(6-8-11)13-15-14-12-4-2-1-3-9-16(12)13/h5-8,17H,1-4,9H2.
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol has a molecular weight of 229.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenol is sourced from PubChem (CID 135600407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).