(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol

C10H16ClF3N6O — CID 118190459

IUPAC(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F
InChIInChI=1S/C10H16ClF3N6O/c1-19(5-6(21)10(12,13)14)3-4-20(2)9-16-8(15)7(11)17-18-9/h6,21H,3-5H2,1-2H3,(H2,15,16,18)/t6-/m0/s1
InChIKeyNRLCAQQXMUIWEQ-LURJTMIESA-N
MW328.73 g/mol
LogP0.40
Rot. Bonds6

About (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118190459) has the molecular formula C10H16ClF3N6O and a molecular weight of 328.73 g/mol. Its IUPAC name is (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118190459
Molecular FormulaC10H16ClF3N6O
Molecular Weight328.73 g/mol
Exact Mass328.10
IUPAC Name(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F
InChIInChI=1S/C10H16ClF3N6O/c1-19(5-6(21)10(12,13)14)3-4-20(2)9-16-8(15)7(11)17-18-9/h6,21H,3-5H2,1-2H3,(H2,15,16,18)/t6-/m0/s1
InChIKeyNRLCAQQXMUIWEQ-LURJTMIESA-N
XLogP0.40
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol (CID 118190459) is (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is CN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is NRLCAQQXMUIWEQ-LURJTMIESA-N. The full InChI is InChI=1S/C10H16ClF3N6O/c1-19(5-6(21)10(12,13)14)3-4-20(2)9-16-8(15)7(11)17-18-9/h6,21H,3-5H2,1-2H3,(H2,15,16,18)/t6-/m0/s1.
What are the key properties of (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 328.73 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118190459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).