2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide

C12H21N5O — CID 97456838

IUPAC2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1[C@@H]1CCNC1
InChIInChI=1S/C12H21N5O/c1-2-3-6-17-12(9-4-5-14-8-9)15-11(16-17)7-10(13)18/h9,14H,2-8H2,1H3,(H2,13,18)/t9-/m1/s1
InChIKeyDYOMPVAYDCHMNP-SECBINFHSA-N
MW251.33 g/mol
LogP0.18
Rot. Bonds6

About 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide

2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 97456838) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
PubChem CID97456838
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1[C@@H]1CCNC1
InChIInChI=1S/C12H21N5O/c1-2-3-6-17-12(9-4-5-14-8-9)15-11(16-17)7-10(13)18/h9,14H,2-8H2,1H3,(H2,13,18)/t9-/m1/s1
InChIKeyDYOMPVAYDCHMNP-SECBINFHSA-N
XLogP0.18
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide (CID 97456838) is 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide is CCCCn1nc(CC(N)=O)nc1[C@@H]1CCNC1.
What is the InChIKey of 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DYOMPVAYDCHMNP-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N5O/c1-2-3-6-17-12(9-4-5-14-8-9)15-11(16-17)7-10(13)18/h9,14H,2-8H2,1H3,(H2,13,18)/t9-/m1/s1.
What are the key properties of 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide?
2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 251.33 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 97456838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).