2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile

C13H14BrN5O — CID 66268205

IUPAC2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1cn(CCCO)nn1
InChIInChI=1S/C13H14BrN5O/c14-10-3-1-4-11(7-10)16-12(8-15)13-9-19(18-17-13)5-2-6-20/h1,3-4,7,9,12,16,20H,2,5-6H2
InChIKeyHZKVPEJZQFUHFQ-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.10
Rot. Bonds6

About 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile

2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile (PubChem CID 66268205) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile
PubChem CID66268205
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1cn(CCCO)nn1
InChIInChI=1S/C13H14BrN5O/c14-10-3-1-4-11(7-10)16-12(8-15)13-9-19(18-17-13)5-2-6-20/h1,3-4,7,9,12,16,20H,2,5-6H2
InChIKeyHZKVPEJZQFUHFQ-UHFFFAOYSA-N
XLogP2.10
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile?
The IUPAC name of 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile (CID 66268205) is 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile.
What is the SMILES notation for 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile?
The canonical SMILES for 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile is N#CC(Nc1cccc(Br)c1)c1cn(CCCO)nn1.
What is the InChIKey of 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile?
The InChIKey is HZKVPEJZQFUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c14-10-3-1-4-11(7-10)16-12(8-15)13-9-19(18-17-13)5-2-6-20/h1,3-4,7,9,12,16,20H,2,5-6H2.
What are the key properties of 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile?
2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile has a molecular weight of 336.19 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile is sourced from PubChem (CID 66268205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).