2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide

C11H20N6O2 — CID 114293041

IUPAC2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
SMILESCCC(C)(C(=O)NCCCc1ncn[nH]1)C(N)=NO
InChIInChI=1S/C11H20N6O2/c1-3-11(2,9(12)17-19)10(18)13-6-4-5-8-14-7-15-16-8/h7,19H,3-6H2,1-2H3,(H2,12,17)(H,13,18)(H,14,15,16)
InChIKeyYTKLJKGAPVQKHK-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.02
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide

2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide (PubChem CID 114293041) has the molecular formula C11H20N6O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
PubChem CID114293041
Molecular FormulaC11H20N6O2
Molecular Weight268.32 g/mol
Exact Mass268.16
IUPAC Name2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
SMILESCCC(C)(C(=O)NCCCc1ncn[nH]1)C(N)=NO
InChIInChI=1S/C11H20N6O2/c1-3-11(2,9(12)17-19)10(18)13-6-4-5-8-14-7-15-16-8/h7,19H,3-6H2,1-2H3,(H2,12,17)(H,13,18)(H,14,15,16)
InChIKeyYTKLJKGAPVQKHK-UHFFFAOYSA-N
XLogP0.02
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 113270096
3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64529990
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
CID 64547456
(2S,3S)-2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64532327
2-methoxy-2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725332
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxolane-3-carboxamide
CID 114826327
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
2-amino-2-cyclopropyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64532140
2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 114291581

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide (CID 114293041) is 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide is CCC(C)(C(=O)NCCCc1ncn[nH]1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
The InChIKey is YTKLJKGAPVQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2/c1-3-11(2,9(12)17-19)10(18)13-6-4-5-8-14-7-15-16-8/h7,19H,3-6H2,1-2H3,(H2,12,17)(H,13,18)(H,14,15,16).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide has a molecular weight of 268.32 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide is sourced from PubChem (CID 114293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).