(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide

C18H25N5O2 — CID 56708793

IUPAC(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](n2cc(-c3cccc(OC)c3)nn2)CN1
InChIInChI=1S/C18H25N5O2/c1-4-22(5-2)18(24)16-10-14(11-19-16)23-12-17(20-21-23)13-7-6-8-15(9-13)25-3/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyUTGWQIFHRNBTAR-HOCLYGCPSA-N
MW343.43 g/mol
LogP1.73
Rot. Bonds6

About (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 56708793) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide
PubChem CID56708793
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](n2cc(-c3cccc(OC)c3)nn2)CN1
InChIInChI=1S/C18H25N5O2/c1-4-22(5-2)18(24)16-10-14(11-19-16)23-12-17(20-21-23)13-7-6-8-15(9-13)25-3/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyUTGWQIFHRNBTAR-HOCLYGCPSA-N
XLogP1.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 56708793) is (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](n2cc(-c3cccc(OC)c3)nn2)CN1.
What is the InChIKey of (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is UTGWQIFHRNBTAR-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-4-22(5-2)18(24)16-10-14(11-19-16)23-12-17(20-21-23)13-7-6-8-15(9-13)25-3/h6-9,12,14,16,19H,4-5,10-11H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,N-diethyl-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56708793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).