2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide

C14H19N5O2 — CID 64547110

IUPAC2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(CNCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5O2/c15-13(20)9-21-12-5-3-11(4-6-12)8-16-7-1-2-14-17-10-18-19-14/h3-6,10,16H,1-2,7-9H2,(H2,15,20)(H,17,18,19)
InChIKeyPCOOCLPJDNWHAD-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.39
Rot. Bonds9

About 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide

2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide (PubChem CID 64547110) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
PubChem CID64547110
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(CNCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5O2/c15-13(20)9-21-12-5-3-11(4-6-12)8-16-7-1-2-14-17-10-18-19-14/h3-6,10,16H,1-2,7-9H2,(H2,15,20)(H,17,18,19)
InChIKeyPCOOCLPJDNWHAD-UHFFFAOYSA-N
XLogP0.39
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
CID 60782524
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]ethyl carbamate
CID 83211507
2-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenoxy]acetamide
CID 64988514
2-[4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]acetamide
CID 115592036
4-[(4-ethoxyphenyl)methylamino]butanamide
CID 60863018
2-[4-[(2,2-dimethylpropylamino)methyl]phenoxy]acetamide
CID 61166013
3-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548082
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide (CID 64547110) is 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide is NC(=O)COc1ccc(CNCCCc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide?
The InChIKey is PCOOCLPJDNWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c15-13(20)9-21-12-5-3-11(4-6-12)8-16-7-1-2-14-17-10-18-19-14/h3-6,10,16H,1-2,7-9H2,(H2,15,20)(H,17,18,19).
What are the key properties of 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide?
2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide has a molecular weight of 289.34 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 64547110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).