1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

C16H18N8 — CID 142035751

IUPAC1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESC=C(/C=C\N/C(N)=N/C(C)c1ncn[nH]1)n1cnc2ccccc21
InChIInChI=1S/C16H18N8/c1-11(24-10-20-13-5-3-4-6-14(13)24)7-8-18-16(17)22-12(2)15-19-9-21-23-15/h3-10,12H,1H2,2H3,(H3,17,18,22)(H,19,21,23)/b8-7-
InChIKeyPEAFDTUQWOSMKW-FPLPWBNLSA-N
MW322.38 g/mol
LogP1.80
Rot. Bonds5

About 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine

1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (PubChem CID 142035751) has the molecular formula C16H18N8 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
PubChem CID142035751
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
SMILESC=C(/C=C\N/C(N)=N/C(C)c1ncn[nH]1)n1cnc2ccccc21
InChIInChI=1S/C16H18N8/c1-11(24-10-20-13-5-3-4-6-14(13)24)7-8-18-16(17)22-12(2)15-19-9-21-23-15/h3-10,12H,1H2,2H3,(H3,17,18,22)(H,19,21,23)/b8-7-
InChIKeyPEAFDTUQWOSMKW-FPLPWBNLSA-N
XLogP1.80
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694
N,N-bis(2-methylpropyl)benzimidazole-1-carboxamide
CID 170698971
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine
CID 111089215
(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile
CID 6516059
[2-(1-propylbenzimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]hydrazine
CID 105230658
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
ethyl (Z)-2-(benzimidazol-1-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 162745377
2-(1-ethylbenzimidazol-2-yl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 79750862
2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
CID 136700074
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]indole-3-carboxamide
CID 103741487
1-(2-ethylquinolin-4-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 124728310

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine (CID 142035751) is 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is C=C(/C=C\N/C(N)=N/C(C)c1ncn[nH]1)n1cnc2ccccc21.
What is the InChIKey of 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
The InChIKey is PEAFDTUQWOSMKW-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H18N8/c1-11(24-10-20-13-5-3-4-6-14(13)24)7-8-18-16(17)22-12(2)15-19-9-21-23-15/h3-10,12H,1H2,2H3,(H3,17,18,22)(H,19,21,23)/b8-7-.
What are the key properties of 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine?
1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine has a molecular weight of 322.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-3-(benzimidazol-1-yl)buta-1,3-dienyl]-2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 142035751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).