(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine

C15H13F3N4S — CID 99698158

IUPAC(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1cccc([C@H](NCc2ccsc2)c2ncn[nH]2)c1
InChIInChI=1S/C15H13F3N4S/c16-15(17,18)12-3-1-2-11(6-12)13(14-20-9-21-22-14)19-7-10-4-5-23-8-10/h1-6,8-9,13,19H,7H2,(H,20,21,22)/t13-/m0/s1
InChIKeyUXFCHXSHWVBFGH-ZDUSSCGKSA-N
MW338.36 g/mol
LogP3.76
Rot. Bonds5

About (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine

(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 99698158) has the molecular formula C15H13F3N4S and a molecular weight of 338.36 g/mol. Its IUPAC name is (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID99698158
Molecular FormulaC15H13F3N4S
Molecular Weight338.36 g/mol
Exact Mass338.08
IUPAC Name(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1cccc([C@H](NCc2ccsc2)c2ncn[nH]2)c1
InChIInChI=1S/C15H13F3N4S/c16-15(17,18)12-3-1-2-11(6-12)13(14-20-9-21-22-14)19-7-10-4-5-23-8-10/h1-6,8-9,13,19H,7H2,(H,20,21,22)/t13-/m0/s1
InChIKeyUXFCHXSHWVBFGH-ZDUSSCGKSA-N
XLogP3.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine (CID 99698158) is (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine is FC(F)(F)c1cccc([C@H](NCc2ccsc2)c2ncn[nH]2)c1.
What is the InChIKey of (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is UXFCHXSHWVBFGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13F3N4S/c16-15(17,18)12-3-1-2-11(6-12)13(14-20-9-21-22-14)19-7-10-4-5-23-8-10/h1-6,8-9,13,19H,7H2,(H,20,21,22)/t13-/m0/s1.
What are the key properties of (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine?
(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 338.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 99698158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).