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

C17H24N4O — CID 111467578

IUPAC3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol
SMILESCc1cc(CNCC2CCCC(O)C2)ccc1-n1cncn1
InChIInChI=1S/C17H24N4O/c1-13-7-15(5-6-17(13)21-12-19-11-20-21)10-18-9-14-3-2-4-16(22)8-14/h5-7,11-12,14,16,18,22H,2-4,8-10H2,1H3
InChIKeyIETJPRGTJSBLJZ-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.22
Rot. Bonds5

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

3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol (PubChem CID 111467578) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol
PubChem CID111467578
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol
SMILESCc1cc(CNCC2CCCC(O)C2)ccc1-n1cncn1
InChIInChI=1S/C17H24N4O/c1-13-7-15(5-6-17(13)21-12-19-11-20-21)10-18-9-14-3-2-4-16(22)8-14/h5-7,11-12,14,16,18,22H,2-4,8-10H2,1H3
InChIKeyIETJPRGTJSBLJZ-UHFFFAOYSA-N
XLogP2.22
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Hydroxy-2,2,4-trimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 75388675
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
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
(1R)-1-(4-fluorophenyl)-2-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanol
CID 32514525
(1R)-1-(4-fluorophenyl)-2-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanol
CID 32514530
1-(4-Fluorophenyl)-2-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylamino]ethanol
CID 42938158

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol (CID 111467578) is 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol is Cc1cc(CNCC2CCCC(O)C2)ccc1-n1cncn1.
What is the InChIKey of 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol?
The InChIKey is IETJPRGTJSBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13-7-15(5-6-17(13)21-12-19-11-20-21)10-18-9-14-3-2-4-16(22)8-14/h5-7,11-12,14,16,18,22H,2-4,8-10H2,1H3.
What are the key properties of 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol?
3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol has a molecular weight of 300.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 111467578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).