N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine

C15H23FN6S — CID 128987805

IUPACN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1n[nH]c(CN(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)n1
InChIInChI=1S/C15H23FN6S/c1-3-13-18-14(20-19-13)9-21(2)8-12-6-11(16)7-22(12)10-15-17-4-5-23-15/h4-5,11-12H,3,6-10H2,1-2H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyRAUOOEVZCWBTOD-RYUDHWBXSA-N
MW338.46 g/mol
LogP1.87
Rot. Bonds7

About N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine

N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 128987805) has the molecular formula C15H23FN6S and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID128987805
Molecular FormulaC15H23FN6S
Molecular Weight338.46 g/mol
Exact Mass338.17
IUPAC NameN-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1n[nH]c(CN(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)n1
InChIInChI=1S/C15H23FN6S/c1-3-13-18-14(20-19-13)9-21(2)8-12-6-11(16)7-22(12)10-15-17-4-5-23-15/h4-5,11-12H,3,6-10H2,1-2H3,(H,18,19,20)/t11-,12-/m0/s1
InChIKeyRAUOOEVZCWBTOD-RYUDHWBXSA-N
XLogP1.87
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine (CID 128987805) is N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine is CCc1n[nH]c(CN(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)n1.
What is the InChIKey of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is RAUOOEVZCWBTOD-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H23FN6S/c1-3-13-18-14(20-19-13)9-21(2)8-12-6-11(16)7-22(12)10-15-17-4-5-23-15/h4-5,11-12H,3,6-10H2,1-2H3,(H,18,19,20)/t11-,12-/m0/s1.
What are the key properties of N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 338.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 128987805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).