3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide

C16H22N6O — CID 90667234

IUPAC3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C16H22N6O/c1-12(13-6-3-2-4-7-13)10-15(23)21-16(17)18-9-5-8-14-19-11-20-22-14/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,19,20,22)(H3,17,18,21,23)
InChIKeyLYCGXPRAZPLFAM-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.36
Rot. Bonds7

About 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide

3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide (PubChem CID 90667234) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide.

Molecular Properties

Compound Name3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
PubChem CID90667234
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
SMILESCC(CC(=O)N/C(N)=N/CCCc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C16H22N6O/c1-12(13-6-3-2-4-7-13)10-15(23)21-16(17)18-9-5-8-14-19-11-20-22-14/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,19,20,22)(H3,17,18,21,23)
InChIKeyLYCGXPRAZPLFAM-UHFFFAOYSA-N
XLogP1.36
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide?
The IUPAC name of 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide (CID 90667234) is 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide.
What is the SMILES notation for 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide?
The canonical SMILES for 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide is CC(CC(=O)N/C(N)=N/CCCc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide?
The InChIKey is LYCGXPRAZPLFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12(13-6-3-2-4-7-13)10-15(23)21-16(17)18-9-5-8-14-19-11-20-22-14/h2-4,6-7,11-12H,5,8-10H2,1H3,(H,19,20,22)(H3,17,18,21,23).
What are the key properties of 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide?
3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide has a molecular weight of 314.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide is sourced from PubChem (CID 90667234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).