N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide

C12H23N5O — CID 63332782

IUPACN-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
SMILESCC(C)CCNC(=O)CNCCc1nncn1C
InChIInChI=1S/C12H23N5O/c1-10(2)4-7-14-12(18)8-13-6-5-11-16-15-9-17(11)3/h9-10,13H,4-8H2,1-3H3,(H,14,18)
InChIKeyASLSQBUJESAUOK-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.11
Rot. Bonds8

About N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide

N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide (PubChem CID 63332782) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
PubChem CID63332782
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC NameN-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
SMILESCC(C)CCNC(=O)CNCCc1nncn1C
InChIInChI=1S/C12H23N5O/c1-10(2)4-7-14-12(18)8-13-6-5-11-16-15-9-17(11)3/h9-10,13H,4-8H2,1-3H3,(H,14,18)
InChIKeyASLSQBUJESAUOK-UHFFFAOYSA-N
XLogP0.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 55201136
N-(3-methylbutyl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 55038244
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
2-[[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 63330525
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
N-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 63332608
2-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 103251288
N-(4-methoxyphenyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 63332382
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide (CID 63332782) is N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide is CC(C)CCNC(=O)CNCCc1nncn1C.
What is the InChIKey of N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide?
The InChIKey is ASLSQBUJESAUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-10(2)4-7-14-12(18)8-13-6-5-11-16-15-9-17(11)3/h9-10,13H,4-8H2,1-3H3,(H,14,18).
What are the key properties of N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide?
N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide has a molecular weight of 253.35 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide is sourced from PubChem (CID 63332782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).