(1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol

C18H20ClN5O3 — CID 99631671

IUPAC(1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol
SMILESCCCc1cc(NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)n2ncnc2n1
InChIInChI=1S/C18H20ClN5O3/c1-2-3-12-8-16(24-18(23-12)21-10-22-24)20-9-14(25)11-6-13(19)17-15(7-11)26-4-5-27-17/h6-8,10,14,20,25H,2-5,9H2,1H3/t14-/m1/s1
InChIKeyNMHIXINXXXPMGB-CQSZACIVSA-N
MW389.84 g/mol
LogP2.65
Rot. Bonds6

About (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol

(1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol (PubChem CID 99631671) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol
PubChem CID99631671
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name(1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol
SMILESCCCc1cc(NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)n2ncnc2n1
InChIInChI=1S/C18H20ClN5O3/c1-2-3-12-8-16(24-18(23-12)21-10-22-24)20-9-14(25)11-6-13(19)17-15(7-11)26-4-5-27-17/h6-8,10,14,20,25H,2-5,9H2,1H3/t14-/m1/s1
InChIKeyNMHIXINXXXPMGB-CQSZACIVSA-N
XLogP2.65
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol with MolForge

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Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(6-methyl-2-pyridinyl)amino]ethanol
CID 133483436
2-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-phenylphenyl)ethanol
CID 133477232
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
N-ethyl-5-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 141209103
(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
CID 129402356
1-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-methoxypropan-2-ol
CID 102918881
2-(1H-benzimidazol-2-ylamino)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 133410353
N-(1-cyclopropylethyl)-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71937878
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
CID 111440476
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 7407406

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol?
The IUPAC name of (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol (CID 99631671) is (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol.
What is the SMILES notation for (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol?
The canonical SMILES for (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol is CCCc1cc(NC[C@@H](O)c2cc(Cl)c3c(c2)OCCO3)n2ncnc2n1.
What is the InChIKey of (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol?
The InChIKey is NMHIXINXXXPMGB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-2-3-12-8-16(24-18(23-12)21-10-22-24)20-9-14(25)11-6-13(19)17-15(7-11)26-4-5-27-17/h6-8,10,14,20,25H,2-5,9H2,1H3/t14-/m1/s1.
What are the key properties of (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol?
(1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol has a molecular weight of 389.84 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]ethanol is sourced from PubChem (CID 99631671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).