(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one

C14H15ClN4OS — CID 95620126

IUPAC(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
SMILESCCc1nc(S[C@@H]2CCN(c3ccccc3Cl)C2=O)n[nH]1
InChIInChI=1S/C14H15ClN4OS/c1-2-12-16-14(18-17-12)21-11-7-8-19(13(11)20)10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyGIKLHXUGZMPAKV-LLVKDONJSA-N
MW322.82 g/mol
LogP2.92
Rot. Bonds4

About (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one

(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one (PubChem CID 95620126) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
PubChem CID95620126
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one
SMILESCCc1nc(S[C@@H]2CCN(c3ccccc3Cl)C2=O)n[nH]1
InChIInChI=1S/C14H15ClN4OS/c1-2-12-16-14(18-17-12)21-11-7-8-19(13(11)20)10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyGIKLHXUGZMPAKV-LLVKDONJSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one (CID 95620126) is (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one is CCc1nc(S[C@@H]2CCN(c3ccccc3Cl)C2=O)n[nH]1.
What is the InChIKey of (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
The InChIKey is GIKLHXUGZMPAKV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-2-12-16-14(18-17-12)21-11-7-8-19(13(11)20)10-6-4-3-5-9(10)15/h3-6,11H,2,7-8H2,1H3,(H,16,17,18)/t11-/m1/s1.
What are the key properties of (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one?
(3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one has a molecular weight of 322.82 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-chlorophenyl)-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidin-2-one is sourced from PubChem (CID 95620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).