N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide

C14H24N4O5S — CID 58940036

IUPACN-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
SMILESCCCCNC(=O)c1cn([C@@H]2C(O)[C@H](SC)OC(CO)[C@@H]2O)nn1
InChIInChI=1S/C14H24N4O5S/c1-3-4-5-15-13(22)8-6-18(17-16-8)10-11(20)9(7-19)23-14(24-2)12(10)21/h6,9-12,14,19-21H,3-5,7H2,1-2H3,(H,15,22)/t9?,10-,11-,12?,14-/m0/s1
InChIKeyMXYUMBCDPIFURO-NRADZSGXSA-N
MW360.44 g/mol
LogP-0.85
Rot. Bonds7

About N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide

N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide (PubChem CID 58940036) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
PubChem CID58940036
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC NameN-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
SMILESCCCCNC(=O)c1cn([C@@H]2C(O)[C@H](SC)OC(CO)[C@@H]2O)nn1
InChIInChI=1S/C14H24N4O5S/c1-3-4-5-15-13(22)8-6-18(17-16-8)10-11(20)9(7-19)23-14(24-2)12(10)21/h6,9-12,14,19-21H,3-5,7H2,1-2H3,(H,15,22)/t9?,10-,11-,12?,14-/m0/s1
InChIKeyMXYUMBCDPIFURO-NRADZSGXSA-N
XLogP-0.85
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]-N-(2-morpholin-4-ylethyl)triazole-4-carboxamide
CID 70898513
(3R,4S,6S)-2-(hydroxymethyl)-6-methylsulfanyl-4-(4-propyltriazol-1-yl)oxane-3,5-diol
CID 58940042
N-benzyl-1-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-4-[4-(benzylcarbamoyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazole-4-carboxamide
CID 52941210
N-tetradecyl-1-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazole-4-carboxamide
CID 102399262
(3R,6S)-2-(hydroxymethyl)-4-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 70898517
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
N-[3-(dipropylamino)propyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119861207
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
N-(6-hydroxyhexyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 107842557
1-(azetidin-3-yl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 79316040
(2R,5R)-2-ethyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,5-diol
CID 159878047
(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
CID 44538844

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
The IUPAC name of N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide (CID 58940036) is N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide is CCCCNC(=O)c1cn([C@@H]2C(O)[C@H](SC)OC(CO)[C@@H]2O)nn1.
What is the InChIKey of N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
The InChIKey is MXYUMBCDPIFURO-NRADZSGXSA-N. The full InChI is InChI=1S/C14H24N4O5S/c1-3-4-5-15-13(22)8-6-18(17-16-8)10-11(20)9(7-19)23-14(24-2)12(10)21/h6,9-12,14,19-21H,3-5,7H2,1-2H3,(H,15,22)/t9?,10-,11-,12?,14-/m0/s1.
What are the key properties of N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of -0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[(3R,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 58940036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).