1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide

C10H17F2N5O2S — CID 164629661

IUPAC1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide
SMILESCN(C)c1n[nH]c(CNS(=O)(=O)C[C@@]2(C)CC2(F)F)n1
InChIInChI=1S/C10H17F2N5O2S/c1-9(5-10(9,11)12)6-20(18,19)13-4-7-14-8(16-15-7)17(2)3/h13H,4-6H2,1-3H3,(H,14,15,16)/t9-/m1/s1
InChIKeyCLFWOJNQLLXXFW-SECBINFHSA-N
MW309.34 g/mol
LogP0.34
Rot. Bonds6

About 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide

1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide (PubChem CID 164629661) has the molecular formula C10H17F2N5O2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide
PubChem CID164629661
Molecular FormulaC10H17F2N5O2S
Molecular Weight309.34 g/mol
Exact Mass309.11
IUPAC Name1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide
SMILESCN(C)c1n[nH]c(CNS(=O)(=O)C[C@@]2(C)CC2(F)F)n1
InChIInChI=1S/C10H17F2N5O2S/c1-9(5-10(9,11)12)6-20(18,19)13-4-7-14-8(16-15-7)17(2)3/h13H,4-6H2,1-3H3,(H,14,15,16)/t9-/m1/s1
InChIKeyCLFWOJNQLLXXFW-SECBINFHSA-N
XLogP0.34
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide (CID 164629661) is 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide is CN(C)c1n[nH]c(CNS(=O)(=O)C[C@@]2(C)CC2(F)F)n1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide?
The InChIKey is CLFWOJNQLLXXFW-SECBINFHSA-N. The full InChI is InChI=1S/C10H17F2N5O2S/c1-9(5-10(9,11)12)6-20(18,19)13-4-7-14-8(16-15-7)17(2)3/h13H,4-6H2,1-3H3,(H,14,15,16)/t9-/m1/s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide?
1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide has a molecular weight of 309.34 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-methylcyclopropyl]-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 164629661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).