2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide

C16H20ClN5O — CID 164639767

IUPAC2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide
SMILESC[C@@H](c1nc(CC(N)=O)nn1-c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C16H20ClN5O/c1-11(21-8-2-3-9-21)16-19-15(10-14(18)23)20-22(16)13-6-4-12(17)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H2,18,23)/t11-/m0/s1
InChIKeyDZWWEVSEXHAEHW-NSHDSACASA-N
MW333.82 g/mol
LogP2.11
Rot. Bonds5

About 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide

2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 164639767) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID164639767
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide
SMILESC[C@@H](c1nc(CC(N)=O)nn1-c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C16H20ClN5O/c1-11(21-8-2-3-9-21)16-19-15(10-14(18)23)20-22(16)13-6-4-12(17)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H2,18,23)/t11-/m0/s1
InChIKeyDZWWEVSEXHAEHW-NSHDSACASA-N
XLogP2.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide (CID 164639767) is 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide is C[C@@H](c1nc(CC(N)=O)nn1-c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DZWWEVSEXHAEHW-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-11(21-8-2-3-9-21)16-19-15(10-14(18)23)20-22(16)13-6-4-12(17)5-7-13/h4-7,11H,2-3,8-10H2,1H3,(H2,18,23)/t11-/m0/s1.
What are the key properties of 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide?
2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 333.82 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 164639767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).