(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C14H16ClN5O — CID 56701877

IUPAC(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(Cl)cc3)nn2)CN1
InChIInChI=1S/C14H16ClN5O/c1-16-14(21)12-6-11(7-17-12)20-8-13(18-19-20)9-2-4-10(15)5-3-9/h2-5,8,11-12,17H,6-7H2,1H3,(H,16,21)/t11-,12+/m1/s1
InChIKeyGHCFKOVTWMQMMZ-NEPJUHHUSA-N
MW305.77 g/mol
LogP1.25
Rot. Bonds3

About (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56701877) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56701877
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(Cl)cc3)nn2)CN1
InChIInChI=1S/C14H16ClN5O/c1-16-14(21)12-6-11(7-17-12)20-8-13(18-19-20)9-2-4-10(15)5-3-9/h2-5,8,11-12,17H,6-7H2,1H3,(H,16,21)/t11-,12+/m1/s1
InChIKeyGHCFKOVTWMQMMZ-NEPJUHHUSA-N
XLogP1.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56701877) is (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(Cl)cc3)nn2)CN1.
What is the InChIKey of (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is GHCFKOVTWMQMMZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-16-14(21)12-6-11(7-17-12)20-8-13(18-19-20)9-2-4-10(15)5-3-9/h2-5,8,11-12,17H,6-7H2,1H3,(H,16,21)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 305.77 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56701877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).