3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol

C12H14BrClN4O — CID 81263435

IUPAC3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2cc(Cl)ccc2Br)nn1
InChIInChI=1S/C12H14BrClN4O/c13-11-3-2-9(14)6-12(11)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2
InChIKeyUGHAPFFGDHFCDG-UHFFFAOYSA-N
MW345.63 g/mol
LogP2.69
Rot. Bonds6

About 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 81263435) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID81263435
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC Name3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2cc(Cl)ccc2Br)nn1
InChIInChI=1S/C12H14BrClN4O/c13-11-3-2-9(14)6-12(11)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2
InChIKeyUGHAPFFGDHFCDG-UHFFFAOYSA-N
XLogP2.69
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-chloro-2-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270446
3-[4-[(2-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270055
3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 107629688
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
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3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66268338
2-bromo-N-[(1-tert-butyltriazol-4-yl)methyl]-5-chloroaniline
CID 103399244
3-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269290
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
CID 66269874
2-[4-[(4-bromo-2,6-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66270971
3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol (CID 81263435) is 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNc2cc(Cl)ccc2Br)nn1.
What is the InChIKey of 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is UGHAPFFGDHFCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c13-11-3-2-9(14)6-12(11)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2.
What are the key properties of 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 345.63 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 81263435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).