2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol

C15H13BrN4O — CID 3491293

IUPAC2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccccc1C(Nn1cnnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4O/c16-12-7-5-11(6-8-12)15(19-20-9-17-18-10-20)13-3-1-2-4-14(13)21/h1-10,15,19,21H
InChIKeyKCNBZPANJAGBSX-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.08
Rot. Bonds4

About 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol

2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol (PubChem CID 3491293) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol
PubChem CID3491293
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol
SMILESOc1ccccc1C(Nn1cnnc1)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4O/c16-12-7-5-11(6-8-12)15(19-20-9-17-18-10-20)13-3-1-2-4-14(13)21/h1-10,15,19,21H
InChIKeyKCNBZPANJAGBSX-UHFFFAOYSA-N
XLogP3.08
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromoanilino)-phenylmethyl]phenol
CID 163183613
2-[(4-bromophenyl)-(2-hydroxyphenyl)methyl]phenol
CID 141163589
N-benzhydryl-1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carboxamide
CID 108791406
N-[1-(4-bromophenyl)ethyl]pyrrol-1-amine
CID 79090605
(4-bromophenyl)-(2-chlorophenyl)methanol
CID 11312546
[(4-bromophenyl)-naphthalen-1-ylmethyl]hydrazine
CID 105192517
N-[(2-bromophenyl)-(4-bromophenyl)methyl]ethanamine
CID 43488711
4-bromo-N-(1,2,4-triazol-4-yl)benzamide
CID 2833459
1-bromo-4-[chloro-(2-chlorophenyl)methyl]benzene
CID 63429160
2-[(4-chlorophenyl)-[2-[[(4-chlorophenyl)-phenylmethyl]amino]ethylamino]methyl]phenol
CID 146568394
(2R,3S)-2,3-dibromo-3-phenyl-N-(1,2,4-triazol-4-yl)propanamide
CID 7038858
1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol
CID 25128840

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol?
The IUPAC name of 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol (CID 3491293) is 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol?
The canonical SMILES for 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol is Oc1ccccc1C(Nn1cnnc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol?
The InChIKey is KCNBZPANJAGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-12-7-5-11(6-8-12)15(19-20-9-17-18-10-20)13-3-1-2-4-14(13)21/h1-10,15,19,21H.
What are the key properties of 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol?
2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol has a molecular weight of 345.20 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-(1,2,4-triazol-4-ylamino)methyl]phenol is sourced from PubChem (CID 3491293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).