3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol

C14H12ClN5O — CID 114318077

IUPAC3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
SMILESOc1cccc(Cl)c1CNc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H12ClN5O/c15-12-5-2-6-13(21)11(12)8-16-10-4-1-3-9(7-10)14-17-19-20-18-14/h1-7,16,21H,8H2,(H,17,18,19,20)
InChIKeyURGRPYQHGLEPHS-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.84
Rot. Bonds4

About 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol

3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol (PubChem CID 114318077) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
PubChem CID114318077
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol
SMILESOc1cccc(Cl)c1CNc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H12ClN5O/c15-12-5-2-6-13(21)11(12)8-16-10-4-1-3-9(7-10)14-17-19-20-18-14/h1-7,16,21H,8H2,(H,17,18,19,20)
InChIKeyURGRPYQHGLEPHS-UHFFFAOYSA-N
XLogP2.84
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol (CID 114318077) is 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol is Oc1cccc(Cl)c1CNc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
The InChIKey is URGRPYQHGLEPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c15-12-5-2-6-13(21)11(12)8-16-10-4-1-3-9(7-10)14-17-19-20-18-14/h1-7,16,21H,8H2,(H,17,18,19,20).
What are the key properties of 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol?
3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol has a molecular weight of 301.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[3-(2H-tetrazol-5-yl)anilino]methyl]phenol is sourced from PubChem (CID 114318077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).