2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine

C9H13N7 — CID 137158978

IUPAC2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCn1cnc(C#N)n1
InChIInChI=1S/C9H13N7/c1-2-3-12-9(11)13-4-5-16-7-14-8(6-10)15-16/h2,7H,1,3-5H2,(H3,11,12,13)
InChIKeyCPSJRGXQOFMUKQ-UHFFFAOYSA-N
MW219.25 g/mol
LogP-0.76
Rot. Bonds5

About 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine

2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine (PubChem CID 137158978) has the molecular formula C9H13N7 and a molecular weight of 219.25 g/mol. Its IUPAC name is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine
PubChem CID137158978
Molecular FormulaC9H13N7
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Name2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCn1cnc(C#N)n1
InChIInChI=1S/C9H13N7/c1-2-3-12-9(11)13-4-5-16-7-14-8(6-10)15-16/h2,7H,1,3-5H2,(H3,11,12,13)
InChIKeyCPSJRGXQOFMUKQ-UHFFFAOYSA-N
XLogP-0.76
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-1H-1,2,4-triazole-3-carbonitrile hydrochloride
CID 119031190
1-Prop-2-enyl-1,2,4-triazole-3-carbonitrile
CID 60710153
(1-Prop-2-enyl-1,2,4-triazol-3-yl)methanamine
CID 81672638
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-enylacetamide
CID 60710224
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
CID 62140323
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-en-1-amine
CID 62140509
N-[2-(1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine
CID 62564342
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]prop-2-en-1-amine
CID 62565134
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-prop-2-enylpropan-1-amine
CID 62567012
1-[2-(Propan-2-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile
CID 62949569
1-[2-(Ethylamino)ethyl]-1,2,4-triazole-3-carbonitrile
CID 62949763
1-(2-aminoethyl)-1H-1,2,4-triazole-3-carbonitrile
CID 62950115

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine (CID 137158978) is 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCn1cnc(C#N)n1.
What is the InChIKey of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine?
The InChIKey is CPSJRGXQOFMUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7/c1-2-3-12-9(11)13-4-5-16-7-14-8(6-10)15-16/h2,7H,1,3-5H2,(H3,11,12,13).
What are the key properties of 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine?
2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine has a molecular weight of 219.25 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 137158978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).