3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine

C7H13F3N6 — CID 90078469

IUPAC3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine
SMILESCNCCCN(N)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H13F3N6/c1-12-3-2-4-16(11)6-13-5(14-15-6)7(8,9)10/h12H,2-4,11H2,1H3,(H,13,14,15)
InChIKeyDMOPWNHLZYPMFB-UHFFFAOYSA-N
MW238.22 g/mol
LogP0.11
Rot. Bonds5

About 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine

3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine (PubChem CID 90078469) has the molecular formula C7H13F3N6 and a molecular weight of 238.22 g/mol. Its IUPAC name is 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine
PubChem CID90078469
Molecular FormulaC7H13F3N6
Molecular Weight238.22 g/mol
Exact Mass238.12
IUPAC Name3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine
SMILESCNCCCN(N)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H13F3N6/c1-12-3-2-4-16(11)6-13-5(14-15-6)7(8,9)10/h12H,2-4,11H2,1H3,(H,13,14,15)
InChIKeyDMOPWNHLZYPMFB-UHFFFAOYSA-N
XLogP0.11
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine?
The IUPAC name of 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine (CID 90078469) is 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine?
The canonical SMILES for 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine is CNCCCN(N)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine?
The InChIKey is DMOPWNHLZYPMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N6/c1-12-3-2-4-16(11)6-13-5(14-15-6)7(8,9)10/h12H,2-4,11H2,1H3,(H,13,14,15).
What are the key properties of 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine?
3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine has a molecular weight of 238.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]-N-methylpropan-1-amine is sourced from PubChem (CID 90078469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).