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

C13H14N6O — CID 64531848

IUPAC1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C13H14N6O/c14-8-10-3-1-4-11(7-10)18-13(20)15-6-2-5-12-16-9-17-19-12/h1,3-4,7,9H,2,5-6H2,(H2,15,18,20)(H,16,17,19)
InChIKeyPDYBPTZIPYRFFJ-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.43
Rot. Bonds5

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

1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (PubChem CID 64531848) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
PubChem CID64531848
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESN#Cc1cccc(NC(=O)NCCCc2ncn[nH]2)c1
InChIInChI=1S/C13H14N6O/c14-8-10-3-1-4-11(7-10)18-13(20)15-6-2-5-12-16-9-17-19-12/h1,3-4,7,9H,2,5-6H2,(H2,15,18,20)(H,16,17,19)
InChIKeyPDYBPTZIPYRFFJ-UHFFFAOYSA-N
XLogP1.43
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
1-(3-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032873
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
5-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64546656
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
CID 79529561
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529656
3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
CID 102822321
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (CID 64531848) is 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is N#Cc1cccc(NC(=O)NCCCc2ncn[nH]2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The InChIKey is PDYBPTZIPYRFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O/c14-8-10-3-1-4-11(7-10)18-13(20)15-6-2-5-12-16-9-17-19-12/h1,3-4,7,9H,2,5-6H2,(H2,15,18,20)(H,16,17,19).
What are the key properties of 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea has a molecular weight of 270.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is sourced from PubChem (CID 64531848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).