1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid

C15H20F3N7O2 — CID 158248916

IUPAC1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESNC(CCn1nccn1)CNC1(c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N7.C2HF3O2/c14-11(2-9-20-18-7-8-19-20)10-17-13(3-4-13)12-15-5-1-6-16-12;3-2(4,5)1(6)7/h1,5-8,11,17H,2-4,9-10,14H2;(H,6,7)
InChIKeyBNNZGAMJGIJJJU-UHFFFAOYSA-N
MW387.37 g/mol
LogP0.70
Rot. Bonds7

About 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid

1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 158248916) has the molecular formula C15H20F3N7O2 and a molecular weight of 387.37 g/mol. Its IUPAC name is 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID158248916
Molecular FormulaC15H20F3N7O2
Molecular Weight387.37 g/mol
Exact Mass387.16
IUPAC Name1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESNC(CCn1nccn1)CNC1(c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N7.C2HF3O2/c14-11(2-9-20-18-7-8-19-20)10-17-13(3-4-13)12-15-5-1-6-16-12;3-2(4,5)1(6)7/h1,5-8,11,17H,2-4,9-10,14H2;(H,6,7)
InChIKeyBNNZGAMJGIJJJU-UHFFFAOYSA-N
XLogP0.70
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 158248916) is 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid is NC(CCn1nccn1)CNC1(c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is BNNZGAMJGIJJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7.C2HF3O2/c14-11(2-9-20-18-7-8-19-20)10-17-13(3-4-13)12-15-5-1-6-16-12;3-2(4,5)1(6)7/h1,5-8,11,17H,2-4,9-10,14H2;(H,6,7).
What are the key properties of 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid?
1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 387.37 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-pyrimidin-2-ylcyclopropyl)-4-(triazol-2-yl)butane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158248916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).