(5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C16H21ClN4O2S — CID 164700071

IUPAC(5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1Cc2nnc(C(C)C)n2[C@@H](C)C1
InChIInChI=1S/C16H21ClN4O2S/c1-10(2)16-19-18-15-9-20(8-11(3)21(15)16)24(22,23)14-7-5-6-13(17)12(14)4/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyJANGULAOBFARQM-NSHDSACASA-N
MW368.89 g/mol
LogP3.13
Rot. Bonds3

About (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

(5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 164700071) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name(5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID164700071
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name(5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1Cc2nnc(C(C)C)n2[C@@H](C)C1
InChIInChI=1S/C16H21ClN4O2S/c1-10(2)16-19-18-15-9-20(8-11(3)21(15)16)24(22,23)14-7-5-6-13(17)12(14)4/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyJANGULAOBFARQM-NSHDSACASA-N
XLogP3.13
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 164700071) is (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is Cc1c(Cl)cccc1S(=O)(=O)N1Cc2nnc(C(C)C)n2[C@@H](C)C1.
What is the InChIKey of (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is JANGULAOBFARQM-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-10(2)16-19-18-15-9-20(8-11(3)21(15)16)24(22,23)14-7-5-6-13(17)12(14)4/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
(5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 368.89 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(3-chloro-2-methylphenyl)sulfonyl-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 164700071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).