N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

C12H17F3N8O — CID 120652299

IUPACN-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCCN[C@H](C)CNC(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C12H17F3N8O/c1-4-16-6(2)5-17-9(24)8-18-7(3)23(22-8)11-19-10(20-21-11)12(13,14)15/h6,16H,4-5H2,1-3H3,(H,17,24)(H,19,20,21)/t6-/m1/s1
InChIKeyMHELPMLULPTRBR-ZCFIWIBFSA-N
MW346.32 g/mol
LogP0.44
Rot. Bonds6

About N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 120652299) has the molecular formula C12H17F3N8O and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID120652299
Molecular FormulaC12H17F3N8O
Molecular Weight346.32 g/mol
Exact Mass346.15
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCCN[C@H](C)CNC(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C12H17F3N8O/c1-4-16-6(2)5-17-9(24)8-18-7(3)23(22-8)11-19-10(20-21-11)12(13,14)15/h6,16H,4-5H2,1-3H3,(H,17,24)(H,19,20,21)/t6-/m1/s1
InChIKeyMHELPMLULPTRBR-ZCFIWIBFSA-N
XLogP0.44
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (CID 120652299) is N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is CCN[C@H](C)CNC(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MHELPMLULPTRBR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H17F3N8O/c1-4-16-6(2)5-17-9(24)8-18-7(3)23(22-8)11-19-10(20-21-11)12(13,14)15/h6,16H,4-5H2,1-3H3,(H,17,24)(H,19,20,21)/t6-/m1/s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 346.32 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 120652299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).