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

C9H14ClF3N6O — CID 118190305

IUPAC(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNC[C@@H](O)C(F)(F)F)c1nnc(Cl)c(N)n1
InChIInChI=1S/C9H14ClF3N6O/c1-19(8-16-7(14)6(10)17-18-8)3-2-15-4-5(20)9(11,12)13/h5,15,20H,2-4H2,1H3,(H2,14,16,18)/t5-/m1/s1
InChIKeyWTDDHXGTMQZUDP-RXMQYKEDSA-N
MW314.70 g/mol
LogP0.06
Rot. Bonds6

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

(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 118190305) has the molecular formula C9H14ClF3N6O and a molecular weight of 314.70 g/mol. Its IUPAC name is (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID118190305
Molecular FormulaC9H14ClF3N6O
Molecular Weight314.70 g/mol
Exact Mass314.09
IUPAC Name(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(CCNC[C@@H](O)C(F)(F)F)c1nnc(Cl)c(N)n1
InChIInChI=1S/C9H14ClF3N6O/c1-19(8-16-7(14)6(10)17-18-8)3-2-15-4-5(20)9(11,12)13/h5,15,20H,2-4H2,1H3,(H2,14,16,18)/t5-/m1/s1
InChIKeyWTDDHXGTMQZUDP-RXMQYKEDSA-N
XLogP0.06
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(5-Amino-6-chloro-1,2,4-triazin-3-yl)piperazin-1-yl]-3-(trifluoromethoxy)propan-2-ol
CID 118165980
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
CID 118166046
1-[(5-Amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(trifluoromethoxy)ethoxy]ethoxy]propan-2-ol
CID 118166117
1-[(5-Amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]propan-2-ol
CID 118166118
(2S)-1-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 118166154
1-[(5-Amino-6-chloro-1,2,4-triazin-3-yl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 118166156
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 118166333
3-[2-[(5-Amino-6-chloro-1,2,4-triazin-3-yl)amino]ethylamino]-1,1,1-trifluoropropan-2-ol
CID 118166336
(2S)-1-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 118190060
(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 118190370
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)amino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 118190440
(2S)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 118190459

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol (CID 118190305) is (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol is CN(CCNC[C@@H](O)C(F)(F)F)c1nnc(Cl)c(N)n1.
What is the InChIKey of (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WTDDHXGTMQZUDP-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H14ClF3N6O/c1-19(8-16-7(14)6(10)17-18-8)3-2-15-4-5(20)9(11,12)13/h5,15,20H,2-4H2,1H3,(H2,14,16,18)/t5-/m1/s1.
What are the key properties of (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 314.70 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[(5-amino-6-chloro-1,2,4-triazin-3-yl)-methylamino]ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 118190305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).