(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide

C13H18N6O3S — CID 124751075

IUPAC(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCc1nc(N)n[nH]1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H18N6O3S/c1-9(12(20)15-8-11-16-13(14)18-17-11)19(23(2,21)22)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)/t9-/m0/s1
InChIKeyFSWDYTTTWPCRDR-VIFPVBQESA-N
MW338.39 g/mol
LogP-0.14
Rot. Bonds6

About (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide

(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 124751075) has the molecular formula C13H18N6O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide
PubChem CID124751075
Molecular FormulaC13H18N6O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)NCc1nc(N)n[nH]1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H18N6O3S/c1-9(12(20)15-8-11-16-13(14)18-17-11)19(23(2,21)22)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)/t9-/m0/s1
InChIKeyFSWDYTTTWPCRDR-VIFPVBQESA-N
XLogP-0.14
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385
2-(N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 2915171
(2S)-N-(3-methoxypropyl)-2-(N-methylsulfonylanilino)propanamide
CID 2289786
N-[2-(N-methylanilino)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 132656451
2-(N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46772863
N-[(2,5-diethylphenyl)methyl]-2-(N-methylsulfonylanilino)propanamide
CID 133202321
2-(N-methylsulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 132666802
(2S)-N-(2-tert-butylsulfanylethyl)-2-(N-methylsulfonylanilino)propanamide
CID 7303925
N-(2-methyl-1-phenylpropan-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162015
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
2-(N-methylsulfonylanilino)-N-[(5-phenylpyrazolidin-3-yl)methyl]propanamide
CID 75259165
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 1079324

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide (CID 124751075) is (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)NCc1nc(N)n[nH]1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is FSWDYTTTWPCRDR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6O3S/c1-9(12(20)15-8-11-16-13(14)18-17-11)19(23(2,21)22)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)/t9-/m0/s1.
What are the key properties of (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 338.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 124751075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).