(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide

C14H14ClN5O2 — CID 96526745

IUPAC(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)N1
InChIInChI=1S/C14H14ClN5O2/c15-10-3-1-9(2-4-10)7-20-8-16-14(19-20)18-13(22)11-5-6-12(21)17-11/h1-4,8,11H,5-7H2,(H,17,21)(H,18,19,22)/t11-/m0/s1
InChIKeyUNSIMUVWIUOMLD-NSHDSACASA-N
MW319.75 g/mol
LogP1.20
Rot. Bonds4

About (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 96526745) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID96526745
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)N1
InChIInChI=1S/C14H14ClN5O2/c15-10-3-1-9(2-4-10)7-20-8-16-14(19-20)18-13(22)11-5-6-12(21)17-11/h1-4,8,11H,5-7H2,(H,17,21)(H,18,19,22)/t11-/m0/s1
InChIKeyUNSIMUVWIUOMLD-NSHDSACASA-N
XLogP1.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 96526745) is (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)N1.
What is the InChIKey of (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UNSIMUVWIUOMLD-NSHDSACASA-N. The full InChI is InChI=1S/C14H14ClN5O2/c15-10-3-1-9(2-4-10)7-20-8-16-14(19-20)18-13(22)11-5-6-12(21)17-11/h1-4,8,11H,5-7H2,(H,17,21)(H,18,19,22)/t11-/m0/s1.
What are the key properties of (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 319.75 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 96526745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).