3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine

C13H18N4O — CID 170867990

IUPAC3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
SMILESCOc1ccc(CCCN)cc1Cn1cncn1
InChIInChI=1S/C13H18N4O/c1-18-13-5-4-11(3-2-6-14)7-12(13)8-17-10-15-9-16-17/h4-5,7,9-10H,2-3,6,8,14H2,1H3
InChIKeyDCCGEPJMRBQQSO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.23
Rot. Bonds6

About 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine

3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine (PubChem CID 170867990) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
PubChem CID170867990
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
SMILESCOc1ccc(CCCN)cc1Cn1cncn1
InChIInChI=1S/C13H18N4O/c1-18-13-5-4-11(3-2-6-14)7-12(13)8-17-10-15-9-16-17/h4-5,7,9-10H,2-3,6,8,14H2,1H3
InChIKeyDCCGEPJMRBQQSO-UHFFFAOYSA-N
XLogP1.23
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
3-(4-methoxy-3-propylphenyl)propan-1-amine
CID 123256997
N-(furan-3-ylmethyl)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 91796661
N-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 91769308
7-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56887902
1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
CID 146040890
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 131909526
3-[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74240465
1-[5-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
CID 91793001
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine (CID 170867990) is 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine is COc1ccc(CCCN)cc1Cn1cncn1.
What is the InChIKey of 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine?
The InChIKey is DCCGEPJMRBQQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-18-13-5-4-11(3-2-6-14)7-12(13)8-17-10-15-9-16-17/h4-5,7,9-10H,2-3,6,8,14H2,1H3.
What are the key properties of 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine?
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine has a molecular weight of 246.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine is sourced from PubChem (CID 170867990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).