1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol

C13H17ClN4O — CID 80682312

IUPAC1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
SMILESCn1cnc(CCNCC(O)c2ccccc2Cl)n1
InChIInChI=1S/C13H17ClN4O/c1-18-9-16-13(17-18)6-7-15-8-12(19)10-4-2-3-5-11(10)14/h2-5,9,12,15,19H,6-8H2,1H3
InChIKeyKOOMAFJRVZZADR-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.33
Rot. Bonds6

About 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol

1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol (PubChem CID 80682312) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
PubChem CID80682312
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
SMILESCn1cnc(CCNCC(O)c2ccccc2Cl)n1
InChIInChI=1S/C13H17ClN4O/c1-18-9-16-13(17-18)6-7-15-8-12(19)10-4-2-3-5-11(10)14/h2-5,9,12,15,19H,6-8H2,1H3
InChIKeyKOOMAFJRVZZADR-UHFFFAOYSA-N
XLogP1.33
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-2-(2-pyridin-4-ylethylamino)ethanol
CID 54937792
1-(2-chlorophenyl)-2-[2-(2-methylphenyl)ethylamino]ethanol
CID 79749123
1-(2-chlorophenyl)-2-(octylamino)ethanol
CID 115567759
1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 80685680
1-(2-chlorophenyl)-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 62315005
1-(2-chlorophenyl)-2-(5-methylhexylamino)ethanol
CID 113287471
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol
CID 113493949
1-(2-chlorophenyl)-2-(1,2,4-oxadiazol-3-ylmethylamino)ethanol
CID 106398798
1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-2-ol
CID 65106313
1-(2-chlorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 106302505

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol?
The IUPAC name of 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol (CID 80682312) is 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol.
What is the SMILES notation for 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol?
The canonical SMILES for 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol is Cn1cnc(CCNCC(O)c2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol?
The InChIKey is KOOMAFJRVZZADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-18-9-16-13(17-18)6-7-15-8-12(19)10-4-2-3-5-11(10)14/h2-5,9,12,15,19H,6-8H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol?
1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol has a molecular weight of 280.76 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol is sourced from PubChem (CID 80682312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).