N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide

C12H23N5O — CID 55202094

IUPACN-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
SMILESCC(NCCc1nncn1C)C(=O)NC(C)(C)C
InChIInChI=1S/C12H23N5O/c1-9(11(18)15-12(2,3)4)13-7-6-10-16-14-8-17(10)5/h8-9,13H,6-7H2,1-5H3,(H,15,18)
InChIKeyPYCFEPZIOOTUHB-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.25
Rot. Bonds5

About N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide

N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide (PubChem CID 55202094) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
PubChem CID55202094
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC NameN-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
SMILESCC(NCCc1nncn1C)C(=O)NC(C)(C)C
InChIInChI=1S/C12H23N5O/c1-9(11(18)15-12(2,3)4)13-7-6-10-16-14-8-17(10)5/h8-9,13H,6-7H2,1-5H3,(H,15,18)
InChIKeyPYCFEPZIOOTUHB-UHFFFAOYSA-N
XLogP0.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
3-methoxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 103251264
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pentanoic acid
CID 83040599
2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 79801536
N-(dicyclopropylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329245
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 63330292
2-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63332560
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide (CID 55202094) is N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide is CC(NCCc1nncn1C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide?
The InChIKey is PYCFEPZIOOTUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-9(11(18)15-12(2,3)4)13-7-6-10-16-14-8-17(10)5/h8-9,13H,6-7H2,1-5H3,(H,15,18).
What are the key properties of N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide?
N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide has a molecular weight of 253.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide is sourced from PubChem (CID 55202094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).