2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide

C13H23N5O2 — CID 64547456

IUPAC2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
SMILESCC(NC(=O)C(C)(C)C)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C13H23N5O2/c1-9(17-12(20)13(2,3)4)11(19)14-7-5-6-10-15-8-16-18-10/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,20)(H,15,16,18)
InChIKeyRXZBGDGDOXRPGO-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.40
Rot. Bonds6

About 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide

2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide (PubChem CID 64547456) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
PubChem CID64547456
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
SMILESCC(NC(=O)C(C)(C)C)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C13H23N5O2/c1-9(17-12(20)13(2,3)4)11(19)14-7-5-6-10-15-8-16-18-10/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,20)(H,15,16,18)
InChIKeyRXZBGDGDOXRPGO-UHFFFAOYSA-N
XLogP0.40
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]thiophene-2-carboxamide
CID 64517630
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
(2S,3S)-2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64532327
3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64529990
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
2-(aminomethyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 113270096
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
2-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548620
2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64530178

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide (CID 64547456) is 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide is CC(NC(=O)C(C)(C)C)C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide?
The InChIKey is RXZBGDGDOXRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(17-12(20)13(2,3)4)11(19)14-7-5-6-10-15-8-16-18-10/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,20)(H,15,16,18).
What are the key properties of 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide?
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide has a molecular weight of 281.36 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide is sourced from PubChem (CID 64547456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).