3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane

C17H19ClN6O3S2 — CID 158639202

IUPAC3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
SMILESCc1cnc(-n2ncnc2[C@@H](C)NC(=O)c2cc(Cl)cc(S(C)(=O)=O)c2)nc1.S
InChIInChI=1S/C17H17ClN6O3S.H2S/c1-10-7-19-17(20-8-10)24-15(21-9-22-24)11(2)23-16(25)12-4-13(18)6-14(5-12)28(3,26)27;/h4-9,11H,1-3H3,(H,23,25);1H2/t11-;/m1./s1
InChIKeyIADUOJSMARLUOY-RFVHGSKJSA-N
MW454.97 g/mol
LogP2.03
Rot. Bonds5

About 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane

3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane (PubChem CID 158639202) has the molecular formula C17H19ClN6O3S2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
PubChem CID158639202
Molecular FormulaC17H19ClN6O3S2
Molecular Weight454.97 g/mol
Exact Mass454.06
IUPAC Name3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
SMILESCc1cnc(-n2ncnc2[C@@H](C)NC(=O)c2cc(Cl)cc(S(C)(=O)=O)c2)nc1.S
InChIInChI=1S/C17H17ClN6O3S.H2S/c1-10-7-19-17(20-8-10)24-15(21-9-22-24)11(2)23-16(25)12-4-13(18)6-14(5-12)28(3,26)27;/h4-9,11H,1-3H3,(H,23,25);1H2/t11-;/m1./s1
InChIKeyIADUOJSMARLUOY-RFVHGSKJSA-N
XLogP2.03
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
5-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]thiophene-3-carboxamide;sulfane
CID 158567778
3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 160609591
3-bromo-5-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 155434458
3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane
CID 157484161
3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146788195
3-chloro-N-[(1S)-1-[2-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide
CID 167376954
3-chloro-N-[1-[5-[(1-chlorocyclopropanecarbonyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide
CID 167323620
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
CID 156744750
CID 156744750
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
The IUPAC name of 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane (CID 158639202) is 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane.
What is the SMILES notation for 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
The canonical SMILES for 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane is Cc1cnc(-n2ncnc2[C@@H](C)NC(=O)c2cc(Cl)cc(S(C)(=O)=O)c2)nc1.S.
What is the InChIKey of 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
The InChIKey is IADUOJSMARLUOY-RFVHGSKJSA-N. The full InChI is InChI=1S/C17H17ClN6O3S.H2S/c1-10-7-19-17(20-8-10)24-15(21-9-22-24)11(2)23-16(25)12-4-13(18)6-14(5-12)28(3,26)27;/h4-9,11H,1-3H3,(H,23,25);1H2/t11-;/m1./s1.
What are the key properties of 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane has a molecular weight of 454.97 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane is sourced from PubChem (CID 158639202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).