5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide

C7H10N14 — CID 145072128

IUPAC5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide
SMILESN#Cc1nc(N)n(/C(N)=N/N/C(N)=N/c2n[nH]c(N)n2)n1
InChIInChI=1S/C7H10N14/c8-1-2-13-5(11)21(20-2)6(12)18-16-3(9)14-7-15-4(10)17-19-7/h(H2,12,18)(H2,11,13,20)(H6,9,10,14,15,16,17,19)
InChIKeyADISJWGHLCSZKU-UHFFFAOYSA-N
MW290.26 g/mol
LogP-3.25
Rot. Bonds2

About 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide

5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide (PubChem CID 145072128) has the molecular formula C7H10N14 and a molecular weight of 290.26 g/mol. Its IUPAC name is 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide.

Molecular Properties

Compound Name5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide
PubChem CID145072128
Molecular FormulaC7H10N14
Molecular Weight290.26 g/mol
Exact Mass290.12
IUPAC Name5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide
SMILESN#Cc1nc(N)n(/C(N)=N/N/C(N)=N/c2n[nH]c(N)n2)n1
InChIInChI=1S/C7H10N14/c8-1-2-13-5(11)21(20-2)6(12)18-16-3(9)14-7-15-4(10)17-19-7/h(H2,12,18)(H2,11,13,20)(H6,9,10,14,15,16,17,19)
InChIKeyADISJWGHLCSZKU-UHFFFAOYSA-N
XLogP-3.25
TPSA236.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.26
LogP ≤ 5-3.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide?
The IUPAC name of 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide (CID 145072128) is 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide.
What is the SMILES notation for 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide?
The canonical SMILES for 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide is N#Cc1nc(N)n(/C(N)=N/N/C(N)=N/c2n[nH]c(N)n2)n1.
What is the InChIKey of 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide?
The InChIKey is ADISJWGHLCSZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N14/c8-1-2-13-5(11)21(20-2)6(12)18-16-3(9)14-7-15-4(10)17-19-7/h(H2,12,18)(H2,11,13,20)(H6,9,10,14,15,16,17,19).
What are the key properties of 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide?
5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide has a molecular weight of 290.26 g/mol, XLogP of -3.25, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N'-[[(E)-N'-(5-amino-1H-1,2,4-triazol-3-yl)carbamimidoyl]amino]-3-cyano-1,2,4-triazole-1-carboximidamide is sourced from PubChem (CID 145072128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).