1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea

C12H14N6O3 — CID 64529660

IUPAC1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESO=C(NCCCc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N6O3/c19-12(13-7-1-2-11-14-8-15-17-11)16-9-3-5-10(6-4-9)18(20)21/h3-6,8H,1-2,7H2,(H2,13,16,19)(H,14,15,17)
InChIKeyVOKAHAGLRYEPAU-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.47
Rot. Bonds6

About 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea

1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (PubChem CID 64529660) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
PubChem CID64529660
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESO=C(NCCCc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N6O3/c19-12(13-7-1-2-11-14-8-15-17-11)16-9-3-5-10(6-4-9)18(20)21/h3-6,8H,1-2,7H2,(H2,13,16,19)(H,14,15,17)
InChIKeyVOKAHAGLRYEPAU-UHFFFAOYSA-N
XLogP1.47
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 64529459
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 115664013
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64531848
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64545761

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (CID 64529660) is 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is O=C(NCCCc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The InChIKey is VOKAHAGLRYEPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c19-12(13-7-1-2-11-14-8-15-17-11)16-9-3-5-10(6-4-9)18(20)21/h3-6,8H,1-2,7H2,(H2,13,16,19)(H,14,15,17).
What are the key properties of 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea has a molecular weight of 290.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is sourced from PubChem (CID 64529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).