(2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane

C23H29F3N4OS2 — CID 161341845

IUPAC(2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane
SMILESFC(F)(F)c1c(CN[C@H]2CCO[C@H](c3ccccc3)C2)ccn2c(CC3CC3)nnc12.S.S
InChIInChI=1S/C23H25F3N4O.2H2S/c24-23(25,26)21-17(8-10-30-20(12-15-6-7-15)28-29-22(21)30)14-27-18-9-11-31-19(13-18)16-4-2-1-3-5-16;;/h1-5,8,10,15,18-19,27H,6-7,9,11-14H2;2*1H2/t18-,19-;;/m0../s1
InChIKeyVMTQIHXTMRPIMX-JYRWABTFSA-N
MW498.64 g/mol
LogP4.94
Rot. Bonds6

About (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane

(2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane (PubChem CID 161341845) has the molecular formula C23H29F3N4OS2 and a molecular weight of 498.64 g/mol. Its IUPAC name is (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane.

Molecular Properties

Compound Name(2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane
PubChem CID161341845
Molecular FormulaC23H29F3N4OS2
Molecular Weight498.64 g/mol
Exact Mass498.17
IUPAC Name(2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane
SMILESFC(F)(F)c1c(CN[C@H]2CCO[C@H](c3ccccc3)C2)ccn2c(CC3CC3)nnc12.S.S
InChIInChI=1S/C23H25F3N4O.2H2S/c24-23(25,26)21-17(8-10-30-20(12-15-6-7-15)28-29-22(21)30)14-27-18-9-11-31-19(13-18)16-4-2-1-3-5-16;;/h1-5,8,10,15,18-19,27H,6-7,9,11-14H2;2*1H2/t18-,19-;;/m0../s1
InChIKeyVMTQIHXTMRPIMX-JYRWABTFSA-N
XLogP4.94
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane?
The IUPAC name of (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane (CID 161341845) is (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane.
What is the SMILES notation for (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane?
The canonical SMILES for (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane is FC(F)(F)c1c(CN[C@H]2CCO[C@H](c3ccccc3)C2)ccn2c(CC3CC3)nnc12.S.S.
What is the InChIKey of (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane?
The InChIKey is VMTQIHXTMRPIMX-JYRWABTFSA-N. The full InChI is InChI=1S/C23H25F3N4O.2H2S/c24-23(25,26)21-17(8-10-30-20(12-15-6-7-15)28-29-22(21)30)14-27-18-9-11-31-19(13-18)16-4-2-1-3-5-16;;/h1-5,8,10,15,18-19,27H,6-7,9,11-14H2;2*1H2/t18-,19-;;/m0../s1.
What are the key properties of (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane?
(2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane has a molecular weight of 498.64 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-phenyloxan-4-amine;sulfane is sourced from PubChem (CID 161341845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).