4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride

C8H13ClF3N5O2 — CID 120586571

IUPAC4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C8H12F3N5O2.ClH/c1-18-4(3-12)2-5(17)13-7-14-6(15-16-7)8(9,10)11;/h4H,2-3,12H2,1H3,(H2,13,14,15,16,17);1H
InChIKeyCDMHTDPFHUWWLM-UHFFFAOYSA-N
MW303.67 g/mol
LogP0.55
Rot. Bonds5

About 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride

4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride (PubChem CID 120586571) has the molecular formula C8H13ClF3N5O2 and a molecular weight of 303.67 g/mol. Its IUPAC name is 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride
PubChem CID120586571
Molecular FormulaC8H13ClF3N5O2
Molecular Weight303.67 g/mol
Exact Mass303.07
IUPAC Name4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride
SMILESCOC(CN)CC(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C8H12F3N5O2.ClH/c1-18-4(3-12)2-5(17)13-7-14-6(15-16-7)8(9,10)11;/h4H,2-3,12H2,1H3,(H2,13,14,15,16,17);1H
InChIKeyCDMHTDPFHUWWLM-UHFFFAOYSA-N
XLogP0.55
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride (CID 120586571) is 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride is COC(CN)CC(=O)Nc1n[nH]c(C(F)(F)F)n1.Cl.
What is the InChIKey of 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride?
The InChIKey is CDMHTDPFHUWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O2.ClH/c1-18-4(3-12)2-5(17)13-7-14-6(15-16-7)8(9,10)11;/h4H,2-3,12H2,1H3,(H2,13,14,15,16,17);1H.
What are the key properties of 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride?
4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride has a molecular weight of 303.67 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide;hydrochloride is sourced from PubChem (CID 120586571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).