(2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

C16H15F3N6O2 — CID 139465784

IUPAC(2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc([C@](O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-n2ccnn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-9-2-3-10(15(27,8-26)16(17,18)19)6-11(9)12-7-21-13(20)14(23-12)25-5-4-22-24-25/h2-7,26-27H,8H2,1H3,(H2,20,21)/t15-/m1/s1
InChIKeyYSCSQWDTXNEVLK-OAHLLOKOSA-N
MW380.33 g/mol
LogP1.36
Rot. Bonds4

About (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

(2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465784) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465784
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name(2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc([C@](O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-n2ccnn2)n1
InChIInChI=1S/C16H15F3N6O2/c1-9-2-3-10(15(27,8-26)16(17,18)19)6-11(9)12-7-21-13(20)14(23-12)25-5-4-22-24-25/h2-7,26-27H,8H2,1H3,(H2,20,21)/t15-/m1/s1
InChIKeyYSCSQWDTXNEVLK-OAHLLOKOSA-N
XLogP1.36
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465784) is (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is Cc1ccc([C@](O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-n2ccnn2)n1.
What is the InChIKey of (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is YSCSQWDTXNEVLK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-9-2-3-10(15(27,8-26)16(17,18)19)6-11(9)12-7-21-13(20)14(23-12)25-5-4-22-24-25/h2-7,26-27H,8H2,1H3,(H2,20,21)/t15-/m1/s1.
What are the key properties of (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
(2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 380.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-amino-6-(triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).