2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

C20H23N7OS — CID 146200271

IUPAC2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESC=C(CN)Cn1ncn(Cc2ccc(C(=C)/C=c3/cnc(NC)nc3=C)s2)c1=O
InChIInChI=1S/C20H23N7OS/c1-13(8-21)10-27-20(28)26(12-24-27)11-17-5-6-18(29-17)14(2)7-16-9-23-19(22-4)25-15(16)3/h5-7,9,12H,1-3,8,10-11,21H2,4H3,(H,22,25)/b16-7-
InChIKeySZHBHWOGRRNDAA-APSNUPSMSA-N
MW409.52 g/mol
LogP0.41
Rot. Bonds8

About 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one

2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 146200271) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
PubChem CID146200271
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
SMILESC=C(CN)Cn1ncn(Cc2ccc(C(=C)/C=c3/cnc(NC)nc3=C)s2)c1=O
InChIInChI=1S/C20H23N7OS/c1-13(8-21)10-27-20(28)26(12-24-27)11-17-5-6-18(29-17)14(2)7-16-9-23-19(22-4)25-15(16)3/h5-7,9,12H,1-3,8,10-11,21H2,4H3,(H,22,25)/b16-7-
InChIKeySZHBHWOGRRNDAA-APSNUPSMSA-N
XLogP0.41
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one (CID 146200271) is 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is C=C(CN)Cn1ncn(Cc2ccc(C(=C)/C=c3/cnc(NC)nc3=C)s2)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is SZHBHWOGRRNDAA-APSNUPSMSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-13(8-21)10-27-20(28)26(12-24-27)11-17-5-6-18(29-17)14(2)7-16-9-23-19(22-4)25-15(16)3/h5-7,9,12H,1-3,8,10-11,21H2,4H3,(H,22,25)/b16-7-.
What are the key properties of 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one?
2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 409.52 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)prop-2-enyl]-4-[[5-[(3E)-3-[2-(methylamino)-4-methylidenepyrimidin-5-ylidene]prop-1-en-2-yl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146200271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).