1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea

C21H25Cl2N7O — CID 69239250

IUPAC1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1nc2ccccn2n1
InChIInChI=1S/C21H25Cl2N7O/c22-16-6-5-7-17(19(16)23)28-14-12-27(13-15-28)9-3-4-10-29(20(24)31)21-25-18-8-1-2-11-30(18)26-21/h1-2,5-8,11H,3-4,9-10,12-15H2,(H2,24,31)
InChIKeyHYYLQSPFUZSLOJ-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea

1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea (PubChem CID 69239250) has the molecular formula C21H25Cl2N7O and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
PubChem CID69239250
Molecular FormulaC21H25Cl2N7O
Molecular Weight462.39 g/mol
Exact Mass461.15
IUPAC Name1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
SMILESNC(=O)N(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1nc2ccccn2n1
InChIInChI=1S/C21H25Cl2N7O/c22-16-6-5-7-17(19(16)23)28-14-12-27(13-15-28)9-3-4-10-29(20(24)31)21-25-18-8-1-2-11-30(18)26-21/h1-2,5-8,11H,3-4,9-10,12-15H2,(H2,24,31)
InChIKeyHYYLQSPFUZSLOJ-UHFFFAOYSA-N
XLogP3.52
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-pyrazolo[1,5-a]pyridin-3-ylurea
CID 69238362
1-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1-pyrazolo[1,5-a]pyridin-5-ylurea
CID 69240440
1-(5-bromo-1-benzofuran-2-yl)-1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]urea
CID 69465676
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 11662289
1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea
CID 141135456
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-quinolin-2-ylpentanamide
CID 162787951
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
1'-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]spiro[1,3-dioxolane-2,2'-3H-indole]-4,5-dione
CID 139958738
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]quinolin-2-amine
CID 11511026
1-(3-chloro-1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)-1,4-diazepan-1-yl]butyl]urea
CID 11713042

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
The IUPAC name of 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea (CID 69239250) is 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea.
What is the SMILES notation for 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
The canonical SMILES for 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea is NC(=O)N(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1nc2ccccn2n1.
What is the InChIKey of 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
The InChIKey is HYYLQSPFUZSLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N7O/c22-16-6-5-7-17(19(16)23)28-14-12-27(13-15-28)9-3-4-10-29(20(24)31)21-25-18-8-1-2-11-30(18)26-21/h1-2,5-8,11H,3-4,9-10,12-15H2,(H2,24,31).
What are the key properties of 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea?
1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea has a molecular weight of 462.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)urea is sourced from PubChem (CID 69239250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).