3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide

C20H17ClN6O3S — CID 164930561

IUPAC3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C2CC2)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C20H17ClN6O3S/c1-12(19-24-11-25-27(19)18-5-2-13(9-22)10-23-18)26-20(28)14-6-15(21)8-17(7-14)31(29,30)16-3-4-16/h2,5-8,10-12,16H,3-4H2,1H3,(H,26,28)/t12-/m0/s1
InChIKeyXKCZNQOUUKVKOC-LBPRGKRZSA-N
MW456.92 g/mol
LogP2.61
Rot. Bonds6

About 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide

3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide (PubChem CID 164930561) has the molecular formula C20H17ClN6O3S and a molecular weight of 456.92 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
PubChem CID164930561
Molecular FormulaC20H17ClN6O3S
Molecular Weight456.92 g/mol
Exact Mass456.08
IUPAC Name3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C2CC2)c1)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C20H17ClN6O3S/c1-12(19-24-11-25-27(19)18-5-2-13(9-22)10-23-18)26-20(28)14-6-15(21)8-17(7-14)31(29,30)16-3-4-16/h2,5-8,10-12,16H,3-4H2,1H3,(H,26,28)/t12-/m0/s1
InChIKeyXKCZNQOUUKVKOC-LBPRGKRZSA-N
XLogP2.61
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide (CID 164930561) is 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide is C[C@H](NC(=O)c1cc(Cl)cc(S(=O)(=O)C2CC2)c1)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
The InChIKey is XKCZNQOUUKVKOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN6O3S/c1-12(19-24-11-25-27(19)18-5-2-13(9-22)10-23-18)26-20(28)14-6-15(21)8-17(7-14)31(29,30)16-3-4-16/h2,5-8,10-12,16H,3-4H2,1H3,(H,26,28)/t12-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide has a molecular weight of 456.92 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide is sourced from PubChem (CID 164930561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).