(2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile

C13H15Cl2N5S — CID 94825705

IUPAC(2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(C[C@H](C)C#N)Cn1nc2c(Cl)cc(Cl)cn2c1=S
InChIInChI=1S/C13H15Cl2N5S/c1-3-18(6-9(2)5-16)8-20-13(21)19-7-10(14)4-11(15)12(19)17-20/h4,7,9H,3,6,8H2,1-2H3/t9-/m1/s1
InChIKeyXPOBHROKRKUGSU-SECBINFHSA-N
MW344.27 g/mol
LogP3.61
Rot. Bonds5

About (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile

(2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 94825705) has the molecular formula C13H15Cl2N5S and a molecular weight of 344.27 g/mol. Its IUPAC name is (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID94825705
Molecular FormulaC13H15Cl2N5S
Molecular Weight344.27 g/mol
Exact Mass343.04
IUPAC Name(2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(C[C@H](C)C#N)Cn1nc2c(Cl)cc(Cl)cn2c1=S
InChIInChI=1S/C13H15Cl2N5S/c1-3-18(6-9(2)5-16)8-20-13(21)19-7-10(14)4-11(15)12(19)17-20/h4,7,9H,3,6,8H2,1-2H3/t9-/m1/s1
InChIKeyXPOBHROKRKUGSU-SECBINFHSA-N
XLogP3.61
TPSA49.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile (CID 94825705) is (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile is CCN(C[C@H](C)C#N)Cn1nc2c(Cl)cc(Cl)cn2c1=S.
What is the InChIKey of (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is XPOBHROKRKUGSU-SECBINFHSA-N. The full InChI is InChI=1S/C13H15Cl2N5S/c1-3-18(6-9(2)5-16)8-20-13(21)19-7-10(14)4-11(15)12(19)17-20/h4,7,9H,3,6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile?
(2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 344.27 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 94825705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).