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

C23H23ClN6O3S — CID 164930579

IUPAC3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
SMILESCC(C)c1nc([C@H](C)NC(=O)c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)n(-c2ccc(C#N)cn2)n1
InChIInChI=1S/C23H23ClN6O3S/c1-13(2)21-28-22(30(29-21)20-7-4-15(11-25)12-26-20)14(3)27-23(31)16-8-17(24)10-19(9-16)34(32,33)18-5-6-18/h4,7-10,12-14,18H,5-6H2,1-3H3,(H,27,31)/t14-/m0/s1
InChIKeyUNNHUPXQHKJGTB-AWEZNQCLSA-N
MW499.00 g/mol
LogP3.74
Rot. Bonds7

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

3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide (PubChem CID 164930579) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
PubChem CID164930579
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
SMILESCC(C)c1nc([C@H](C)NC(=O)c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)n(-c2ccc(C#N)cn2)n1
InChIInChI=1S/C23H23ClN6O3S/c1-13(2)21-28-22(30(29-21)20-7-4-15(11-25)12-26-20)14(3)27-23(31)16-8-17(24)10-19(9-16)34(32,33)18-5-6-18/h4,7-10,12-14,18H,5-6H2,1-3H3,(H,27,31)/t14-/m0/s1
InChIKeyUNNHUPXQHKJGTB-AWEZNQCLSA-N
XLogP3.74
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.74
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)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide (CID 164930579) is 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-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)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide is CC(C)c1nc([C@H](C)NC(=O)c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)n(-c2ccc(C#N)cn2)n1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
The InChIKey is UNNHUPXQHKJGTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-13(2)21-28-22(30(29-21)20-7-4-15(11-25)12-26-20)14(3)27-23(31)16-8-17(24)10-19(9-16)34(32,33)18-5-6-18/h4,7-10,12-14,18H,5-6H2,1-3H3,(H,27,31)/t14-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide?
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide has a molecular weight of 499.00 g/mol, XLogP of 3.74, 7 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)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide is sourced from PubChem (CID 164930579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).