(2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide

C11H19N5O2 — CID 154757173

IUPAC(2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide
SMILESCCc1nc(NC(=O)[C@@H]2C[C@H](OC)CN2C)n[nH]1
InChIInChI=1S/C11H19N5O2/c1-4-9-12-11(15-14-9)13-10(17)8-5-7(18-3)6-16(8)2/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15,17)/t7-,8-/m0/s1
InChIKeyBVYMGFHUUYIBCD-YUMQZZPRSA-N
MW253.31 g/mol
LogP0.02
Rot. Bonds4

About (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide

(2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide (PubChem CID 154757173) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide
PubChem CID154757173
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name(2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide
SMILESCCc1nc(NC(=O)[C@@H]2C[C@H](OC)CN2C)n[nH]1
InChIInChI=1S/C11H19N5O2/c1-4-9-12-11(15-14-9)13-10(17)8-5-7(18-3)6-16(8)2/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15,17)/t7-,8-/m0/s1
InChIKeyBVYMGFHUUYIBCD-YUMQZZPRSA-N
XLogP0.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide (CID 154757173) is (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide is CCc1nc(NC(=O)[C@@H]2C[C@H](OC)CN2C)n[nH]1.
What is the InChIKey of (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide?
The InChIKey is BVYMGFHUUYIBCD-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-4-9-12-11(15-14-9)13-10(17)8-5-7(18-3)6-16(8)2/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15,17)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide has a molecular weight of 253.31 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methoxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154757173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).