N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

C15H22N4O — CID 65360258

IUPACN-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCCC)cc1)c1ncn[nH]1
InChIInChI=1S/C15H22N4O/c1-3-9-16-14(15-17-11-18-19-15)12-5-7-13(8-6-12)20-10-4-2/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H,17,18,19)
InChIKeyVORWXACTLRPSQD-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.68
Rot. Bonds8

About N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine

N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 65360258) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID65360258
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCCC)cc1)c1ncn[nH]1
InChIInChI=1S/C15H22N4O/c1-3-9-16-14(15-17-11-18-19-15)12-5-7-13(8-6-12)20-10-4-2/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H,17,18,19)
InChIKeyVORWXACTLRPSQD-UHFFFAOYSA-N
XLogP2.68
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
N-[(4-propoxyphenyl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 62795433
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
1-(4-propoxyphenyl)-N-propylbutan-1-amine
CID 55120619
N-[(3-chlorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360528
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463
N-methyl-1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619656
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[(2-methoxy-3,4-dimethylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 103433605
N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 102832783

Frequently Asked Questions

What is the IUPAC name of N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 65360258) is N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCCC)cc1)c1ncn[nH]1.
What is the InChIKey of N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is VORWXACTLRPSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-9-16-14(15-17-11-18-19-15)12-5-7-13(8-6-12)20-10-4-2/h5-8,11,14,16H,3-4,9-10H2,1-2H3,(H,17,18,19).
What are the key properties of N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 274.37 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propoxyphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 65360258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).