4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide

C16H15N7 — CID 71593949

IUPAC4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2n[nH]nc2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H15N7/c17-15(18)11-5-1-9(2-6-11)13-14(22-23-21-13)10-3-7-12(8-4-10)16(19)20/h1-8H,(H3,17,18)(H3,19,20)(H,21,22,23)
InChIKeyWAQRLRFSWJHFIQ-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.71
Rot. Bonds4

About 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide

4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide (PubChem CID 71593949) has the molecular formula C16H15N7 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide
PubChem CID71593949
Molecular FormulaC16H15N7
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2n[nH]nc2-c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H15N7/c17-15(18)11-5-1-9(2-6-11)13-14(22-23-21-13)10-3-7-12(8-4-10)16(19)20/h1-8H,(H3,17,18)(H3,19,20)(H,21,22,23)
InChIKeyWAQRLRFSWJHFIQ-UHFFFAOYSA-N
XLogP1.71
TPSA141.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

4,5-Diphenyl-1,2,3-triazole
CID 613500
1,2,3-Triazolo(4,5-d)(2)benzazepine, 2,4-dihydro-6-phenyl-
CID 3060450
5-methyl-4-phenyl-1H-1,2,3-triazole
CID 12207442
4-(4-isopropylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437844
4-(4-methylphenyl)-5-cyano-2H-1,2,3-triazole
CID 44437843
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
4-Phenyl-1H-1,2,3-triazol-5-amine
CID 12169645
2-Methyl-4,5-diphenyltriazole
CID 12207436
4-(4-fluorophenyl)-5-[2-(4-fluorophenyl)ethynyl]-2H-triazole
CID 71498121
4-phenyl-5-[3-(trifluoromethyl)phenyl]-2H-triazole
CID 153831717
4,5-bis[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162410979
4-phenyl-5-[4-(trifluoromethyl)phenyl]-2H-triazole
CID 162411953

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide (CID 71593949) is 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2n[nH]nc2-c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide?
The InChIKey is WAQRLRFSWJHFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7/c17-15(18)11-5-1-9(2-6-11)13-14(22-23-21-13)10-3-7-12(8-4-10)16(19)20/h1-8H,(H3,17,18)(H3,19,20)(H,21,22,23).
What are the key properties of 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide?
4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide has a molecular weight of 305.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)-2H-triazol-4-yl]benzenecarboximidamide is sourced from PubChem (CID 71593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).