1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol

C15H22N4O2 — CID 80685680

IUPAC1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol
SMILESCn1cnc(CCNCC(O)COCc2ccccc2)n1
InChIInChI=1S/C15H22N4O2/c1-19-12-17-15(18-19)7-8-16-9-14(20)11-21-10-13-5-3-2-4-6-13/h2-6,12,14,16,20H,7-11H2,1H3
InChIKeyKLDRJRJQZQIZRK-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.52
Rot. Bonds9

About 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol

1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 80685680) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol
PubChem CID80685680
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol
SMILESCn1cnc(CCNCC(O)COCc2ccccc2)n1
InChIInChI=1S/C15H22N4O2/c1-19-12-17-15(18-19)7-8-16-9-14(20)11-21-10-13-5-3-2-4-6-13/h2-6,12,14,16,20H,7-11H2,1H3
InChIKeyKLDRJRJQZQIZRK-UHFFFAOYSA-N
XLogP0.52
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
(2R)-1-phenylmethoxy-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 140879411
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
(2R)-1-(2-chloroethylamino)-3-phenylmethoxypropan-2-ol
CID 171477760
1-phenylmethoxy-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473661
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333462
1-(2-chlorophenyl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 80682312
(2R)-1-phenylmethoxy-3-(prop-2-enylamino)propan-2-ol
CID 118006903
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]propanamide
CID 54938672
1-(2,2-difluoroethylamino)-3-phenylmethoxypropan-2-ol
CID 115406795
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol (CID 80685680) is 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol is Cn1cnc(CCNCC(O)COCc2ccccc2)n1.
What is the InChIKey of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is KLDRJRJQZQIZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-19-12-17-15(18-19)7-8-16-9-14(20)11-21-10-13-5-3-2-4-6-13/h2-6,12,14,16,20H,7-11H2,1H3.
What are the key properties of 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol?
1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 290.37 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 80685680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).