4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

C9H17N5O2 — CID 103155987

IUPAC4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCOC(CN)CC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C9H17N5O2/c1-14(5-8-11-6-12-13-8)9(15)3-7(4-10)16-2/h6-7H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyPQNUZQKMFMSGMF-UHFFFAOYSA-N
MW227.27 g/mol
LogP-0.87
Rot. Bonds6

About 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide

4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (PubChem CID 103155987) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.

Molecular Properties

Compound Name4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
PubChem CID103155987
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Name4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
SMILESCOC(CN)CC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C9H17N5O2/c1-14(5-8-11-6-12-13-8)9(15)3-7(4-10)16-2/h6-7H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyPQNUZQKMFMSGMF-UHFFFAOYSA-N
XLogP-0.87
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The IUPAC name of 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide (CID 103155987) is 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide.
What is the SMILES notation for 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The canonical SMILES for 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is COC(CN)CC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
The InChIKey is PQNUZQKMFMSGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-14(5-8-11-6-12-13-8)9(15)3-7(4-10)16-2/h6-7H,3-5,10H2,1-2H3,(H,11,12,13).
What are the key properties of 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide?
4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide has a molecular weight of 227.27 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide is sourced from PubChem (CID 103155987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).