3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide

C12H21N5O — CID 114168036

IUPAC3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1(C(C)C)CCNC1)c1ncn[nH]1
InChIInChI=1S/C12H21N5O/c1-8(2)12(4-5-13-6-12)11(18)16-9(3)10-14-7-15-17-10/h7-9,13H,4-6H2,1-3H3,(H,16,18)(H,14,15,17)
InChIKeyIXTSPUSOYUIPCQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.62
Rot. Bonds4

About 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide

3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 114168036) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID114168036
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1(C(C)C)CCNC1)c1ncn[nH]1
InChIInChI=1S/C12H21N5O/c1-8(2)12(4-5-13-6-12)11(18)16-9(3)10-14-7-15-17-10/h7-9,13H,4-6H2,1-3H3,(H,16,18)(H,14,15,17)
InChIKeyIXTSPUSOYUIPCQ-UHFFFAOYSA-N
XLogP0.62
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide (CID 114168036) is 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide is CC(NC(=O)C1(C(C)C)CCNC1)c1ncn[nH]1.
What is the InChIKey of 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is IXTSPUSOYUIPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-8(2)12(4-5-13-6-12)11(18)16-9(3)10-14-7-15-17-10/h7-9,13H,4-6H2,1-3H3,(H,16,18)(H,14,15,17).
What are the key properties of 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide?
3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 114168036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).