(Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane

C19H29N5O2 — CID 143995558

IUPAC(Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane
SMILESCC.CCc1ccc(OC/C(N)=C/CC(=O)n2nc(CN)nc2C)cc1
InChIInChI=1S/C17H23N5O2.C2H6/c1-3-13-4-7-15(8-5-13)24-11-14(19)6-9-17(23)22-12(2)20-16(10-18)21-22;1-2/h4-8H,3,9-11,18-19H2,1-2H3;1-2H3/b14-6-;
InChIKeyFGJQORSNFUSMFE-WQMRFYCQSA-N
MW359.47 g/mol
LogP2.59
Rot. Bonds7

About (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane

(Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane (PubChem CID 143995558) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane.

Molecular Properties

Compound Name(Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane
PubChem CID143995558
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane
SMILESCC.CCc1ccc(OC/C(N)=C/CC(=O)n2nc(CN)nc2C)cc1
InChIInChI=1S/C17H23N5O2.C2H6/c1-3-13-4-7-15(8-5-13)24-11-14(19)6-9-17(23)22-12(2)20-16(10-18)21-22;1-2/h4-8H,3,9-11,18-19H2,1-2H3;1-2H3/b14-6-;
InChIKeyFGJQORSNFUSMFE-WQMRFYCQSA-N
XLogP2.59
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane?
The IUPAC name of (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane (CID 143995558) is (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane.
What is the SMILES notation for (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane?
The canonical SMILES for (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane is CC.CCc1ccc(OC/C(N)=C/CC(=O)n2nc(CN)nc2C)cc1.
What is the InChIKey of (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane?
The InChIKey is FGJQORSNFUSMFE-WQMRFYCQSA-N. The full InChI is InChI=1S/C17H23N5O2.C2H6/c1-3-13-4-7-15(8-5-13)24-11-14(19)6-9-17(23)22-12(2)20-16(10-18)21-22;1-2/h4-8H,3,9-11,18-19H2,1-2H3;1-2H3/b14-6-;.
What are the key properties of (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane?
(Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane has a molecular weight of 359.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-1-[3-(aminomethyl)-5-methyl-1,2,4-triazol-1-yl]-5-(4-ethylphenoxy)pent-3-en-1-one;ethane is sourced from PubChem (CID 143995558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).