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

C12H13Cl2N5O — CID 64529659

IUPAC1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESO=C(NCCCc1ncn[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N5O/c13-9-4-3-8(6-10(9)14)18-12(20)15-5-1-2-11-16-7-17-19-11/h3-4,6-7H,1-2,5H2,(H2,15,18,20)(H,16,17,19)
InChIKeyMPOKZMNZCXZEMI-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.87
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (PubChem CID 64529659) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
PubChem CID64529659
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESO=C(NCCCc1ncn[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2N5O/c13-9-4-3-8(6-10(9)14)18-12(20)15-5-1-2-11-16-7-17-19-11/h3-4,6-7H,1-2,5H2,(H2,15,18,20)(H,16,17,19)
InChIKeyMPOKZMNZCXZEMI-UHFFFAOYSA-N
XLogP2.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64531848
3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
CID 77044382
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523520
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523913
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (CID 64529659) is 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is O=C(NCCCc1ncn[nH]1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The InChIKey is MPOKZMNZCXZEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c13-9-4-3-8(6-10(9)14)18-12(20)15-5-1-2-11-16-7-17-19-11/h3-4,6-7H,1-2,5H2,(H2,15,18,20)(H,16,17,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea has a molecular weight of 314.18 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is sourced from PubChem (CID 64529659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).