N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine

C16H18ClN5O2 — CID 138612413

IUPACN-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCOc1ccc(-c2ocnc2CNCCCn2cncn2)cc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-23-15-4-3-12(7-13(15)17)16-14(20-11-24-16)8-18-5-2-6-22-10-19-9-21-22/h3-4,7,9-11,18H,2,5-6,8H2,1H3
InChIKeyFDRPYMREDOWJNG-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.78
Rot. Bonds8

About N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine

N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine (PubChem CID 138612413) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
PubChem CID138612413
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC NameN-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
SMILESCOc1ccc(-c2ocnc2CNCCCn2cncn2)cc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-23-15-4-3-12(7-13(15)17)16-14(20-11-24-16)8-18-5-2-6-22-10-19-9-21-22/h3-4,7,9-11,18H,2,5-6,8H2,1H3
InChIKeyFDRPYMREDOWJNG-UHFFFAOYSA-N
XLogP2.78
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine (CID 138612413) is N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine is COc1ccc(-c2ocnc2CNCCCn2cncn2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
The InChIKey is FDRPYMREDOWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-23-15-4-3-12(7-13(15)17)16-14(20-11-24-16)8-18-5-2-6-22-10-19-9-21-22/h3-4,7,9-11,18H,2,5-6,8H2,1H3.
What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine?
N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine has a molecular weight of 347.81 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine is sourced from PubChem (CID 138612413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).