(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol

C19H22N4O — CID 111467278

IUPAC(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol
SMILESCc1cc(CN[C@H](CCO)c2ccccc2)ccc1-n1cncn1
InChIInChI=1S/C19H22N4O/c1-15-11-16(7-8-19(15)23-14-20-13-22-23)12-21-18(9-10-24)17-5-3-2-4-6-17/h2-8,11,13-14,18,21,24H,9-10,12H2,1H3/t18-/m1/s1
InChIKeyXZDILTTWESSPFC-GOSISDBHSA-N
MW322.41 g/mol
LogP2.79
Rot. Bonds7

About (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol

(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol (PubChem CID 111467278) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol
PubChem CID111467278
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol
SMILESCc1cc(CN[C@H](CCO)c2ccccc2)ccc1-n1cncn1
InChIInChI=1S/C19H22N4O/c1-15-11-16(7-8-19(15)23-14-20-13-22-23)12-21-18(9-10-24)17-5-3-2-4-6-17/h2-8,11,13-14,18,21,24H,9-10,12H2,1H3/t18-/m1/s1
InChIKeyXZDILTTWESSPFC-GOSISDBHSA-N
XLogP2.79
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cycloheptyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10550644
1-(3-Ethoxypropyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 53517637
N-[1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11720036
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide
CID 58909446
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide
CID 68539070
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[5-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)phenyl]methylamino]butan-2-yl]acetamide
CID 72459589
7-fluoro-5-[4-[4-(1,2,4-triazol-1-yl)phenyl]phenyl]-2,3-dihydro-1H-indol-2-ol
CID 123271558
1-[3-[[1-(3,5-Difluorophenyl)-1,2,4-triazol-3-yl]amino]-5-methylphenyl]propan-2-ol
CID 134589787
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4-methyl-1-N-[2-(oxan-2-yl)ethyl]benzene-1,3-diamine
CID 134606253
3-[4-[[1-(3,5-Difluorophenyl)-1,2,4-triazol-3-yl]-hydroxyamino]-3-methylphenyl]piperidin-4-ol
CID 138684088
(1S)-1-(4-fluorophenyl)-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanol
CID 32514516
(1S)-1-(4-fluorophenyl)-2-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanol
CID 32514521

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol (CID 111467278) is (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol is Cc1cc(CN[C@H](CCO)c2ccccc2)ccc1-n1cncn1.
What is the InChIKey of (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol?
The InChIKey is XZDILTTWESSPFC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N4O/c1-15-11-16(7-8-19(15)23-14-20-13-22-23)12-21-18(9-10-24)17-5-3-2-4-6-17/h2-8,11,13-14,18,21,24H,9-10,12H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol?
(3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol has a molecular weight of 322.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 111467278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).