2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline

C19H24Cl3N5O — CID 159886893

IUPAC2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline
SMILESClCCN(CCCl)c1cccc(Cl)c1.NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H12Cl3N.C9H12N4O/c11-4-6-14(7-5-12)10-3-1-2-9(13)8-10;10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-3,8H,4-7H2;1-2,4,6H,3,5,7,10H2
InChIKeyNUGCWFZQFHYSMS-UHFFFAOYSA-N
MW444.79 g/mol
LogP3.47
Rot. Bonds8

About 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline

2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline (PubChem CID 159886893) has the molecular formula C19H24Cl3N5O and a molecular weight of 444.79 g/mol. Its IUPAC name is 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline.

Molecular Properties

Compound Name2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline
PubChem CID159886893
Molecular FormulaC19H24Cl3N5O
Molecular Weight444.79 g/mol
Exact Mass443.10
IUPAC Name2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline
SMILESClCCN(CCCl)c1cccc(Cl)c1.NCCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H12Cl3N.C9H12N4O/c11-4-6-14(7-5-12)10-3-1-2-9(13)8-10;10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-3,8H,4-7H2;1-2,4,6H,3,5,7,10H2
InChIKeyNUGCWFZQFHYSMS-UHFFFAOYSA-N
XLogP3.47
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline?
The IUPAC name of 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline (CID 159886893) is 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline.
What is the SMILES notation for 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline?
The canonical SMILES for 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline is ClCCN(CCCl)c1cccc(Cl)c1.NCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline?
The InChIKey is NUGCWFZQFHYSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3N.C9H12N4O/c11-4-6-14(7-5-12)10-3-1-2-9(13)8-10;10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-3,8H,4-7H2;1-2,4,6H,3,5,7,10H2.
What are the key properties of 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline?
2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline has a molecular weight of 444.79 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;3-chloro-N,N-bis(2-chloroethyl)aniline is sourced from PubChem (CID 159886893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).