N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C15H19N5O2S — CID 120948363

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NCC1CNCC1O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C15H19N5O2S/c21-13-7-16-5-12(13)6-17-14(22)11-3-1-10(2-4-11)8-23-15-18-9-19-20-15/h1-4,9,12-13,16,21H,5-8H2,(H,17,22)(H,18,19,20)
InChIKeyXEOGUQLNNRCWID-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.41
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 120948363) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID120948363
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NCC1CNCC1O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C15H19N5O2S/c21-13-7-16-5-12(13)6-17-14(22)11-3-1-10(2-4-11)8-23-15-18-9-19-20-15/h1-4,9,12-13,16,21H,5-8H2,(H,17,22)(H,18,19,20)
InChIKeyXEOGUQLNNRCWID-UHFFFAOYSA-N
XLogP0.41
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-pyrrolidin-3-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119449836
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 120654034
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
N-(3-methylpiperidin-4-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120556230
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
N-methyl-N-piperidin-4-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119441420
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 38621683
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 120948363) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(NCC1CNCC1O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is XEOGUQLNNRCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c21-13-7-16-5-12(13)6-17-14(22)11-3-1-10(2-4-11)8-23-15-18-9-19-20-15/h1-4,9,12-13,16,21H,5-8H2,(H,17,22)(H,18,19,20).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 333.42 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 120948363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).