1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C17H27N9O — CID 154982358

IUPAC1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCN/C(N)=C/N(N)CCCCn1cc(C(=O)NCc2ccc(C)nc2)nn1
InChIInChI=1S/C17H27N9O/c1-13-5-6-14(9-21-13)10-22-17(27)15-11-26(24-23-15)8-4-3-7-25(19)12-16(18)20-2/h5-6,9,11-12,20H,3-4,7-8,10,18-19H2,1-2H3,(H,22,27)/b16-12+
InChIKeyYFUSOBCSQFUTEA-FOWTUZBSSA-N
MW373.47 g/mol
LogP-0.16
Rot. Bonds10

About 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 154982358) has the molecular formula C17H27N9O and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID154982358
Molecular FormulaC17H27N9O
Molecular Weight373.47 g/mol
Exact Mass373.23
IUPAC Name1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCN/C(N)=C/N(N)CCCCn1cc(C(=O)NCc2ccc(C)nc2)nn1
InChIInChI=1S/C17H27N9O/c1-13-5-6-14(9-21-13)10-22-17(27)15-11-26(24-23-15)8-4-3-7-25(19)12-16(18)20-2/h5-6,9,11-12,20H,3-4,7-8,10,18-19H2,1-2H3,(H,22,27)/b16-12+
InChIKeyYFUSOBCSQFUTEA-FOWTUZBSSA-N
XLogP-0.16
TPSA140.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 154982684
(Z)-2-amino-3-[amino-[4-[amino-[(Z)-2-amino-3-oxoprop-1-enyl]amino]butyl]amino]-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 154982312
1-[4-(6-cyclopropyl-5-iodo-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118620727
1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 158510346
1-[4-[6-(3,5-difluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118621037
N-[(2-fluoro-5-methylphenyl)methyl]-1-[4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 159810072
1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 118620800
1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
CID 146527252
N-[(6-methyl-3-pyridinyl)methyl]-1-[4-[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118620796
1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
tert-butyl 3-[3-[4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-7H-cyclopenta[c]pyridazin-6-yl]azetidine-1-carboxylate
CID 159706679
1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]triazole-4-carbohydrazide
CID 55214193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 154982358) is 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is CN/C(N)=C/N(N)CCCCn1cc(C(=O)NCc2ccc(C)nc2)nn1.
What is the InChIKey of 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is YFUSOBCSQFUTEA-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H27N9O/c1-13-5-6-14(9-21-13)10-22-17(27)15-11-26(24-23-15)8-4-3-7-25(19)12-16(18)20-2/h5-6,9,11-12,20H,3-4,7-8,10,18-19H2,1-2H3,(H,22,27)/b16-12+.
What are the key properties of 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 373.47 g/mol, XLogP of -0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 154982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).