phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate

C15H17N5O6 — CID 23524240

IUPACphenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
SMILESN/C(=N/C(=O)Oc1ccccc1)c1ncn(C2OC(CO)C(O)C2O)n1
InChIInChI=1S/C15H17N5O6/c16-12(18-15(24)25-8-4-2-1-3-5-8)13-17-7-20(19-13)14-11(23)10(22)9(6-21)26-14/h1-5,7,9-11,14,21-23H,6H2,(H2,16,18,24)
InChIKeyVPDNICLJSAYKOP-UHFFFAOYSA-N
MW363.33 g/mol
LogP-1.21
Rot. Bonds4

About phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate

phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate (PubChem CID 23524240) has the molecular formula C15H17N5O6 and a molecular weight of 363.33 g/mol. Its IUPAC name is phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate.

Molecular Properties

Compound Namephenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
PubChem CID23524240
Molecular FormulaC15H17N5O6
Molecular Weight363.33 g/mol
Exact Mass363.12
IUPAC Namephenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
SMILESN/C(=N/C(=O)Oc1ccccc1)c1ncn(C2OC(CO)C(O)C2O)n1
InChIInChI=1S/C15H17N5O6/c16-12(18-15(24)25-8-4-2-1-3-5-8)13-17-7-20(19-13)14-11(23)10(22)9(6-21)26-14/h1-5,7,9-11,14,21-23H,6H2,(H2,16,18,24)
InChIKeyVPDNICLJSAYKOP-UHFFFAOYSA-N
XLogP-1.21
TPSA165.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524230
[4-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamoyloxymethyl]phenyl] acetate
CID 72655669
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
5-amino-2-[[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid
CID 21148954
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
CID 58143695
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
N'-butyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46875944
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433

Frequently Asked Questions

What is the IUPAC name of phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?
The IUPAC name of phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate (CID 23524240) is phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate.
What is the SMILES notation for phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?
The canonical SMILES for phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate is N/C(=N/C(=O)Oc1ccccc1)c1ncn(C2OC(CO)C(O)C2O)n1.
What is the InChIKey of phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?
The InChIKey is VPDNICLJSAYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O6/c16-12(18-15(24)25-8-4-2-1-3-5-8)13-17-7-20(19-13)14-11(23)10(22)9(6-21)26-14/h1-5,7,9-11,14,21-23H,6H2,(H2,16,18,24).
What are the key properties of phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate?
phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate has a molecular weight of 363.33 g/mol, XLogP of -1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate is sourced from PubChem (CID 23524240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).