1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane

C19H33N5 — CID 145426366

IUPAC1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane
SMILESC=Cc1nc(N)nn1C(=C)C1=CC=C(CC(C)N)CC1.CC.CC
InChIInChI=1S/C15H21N5.2C2H6/c1-4-14-18-15(17)19-20(14)11(3)13-7-5-12(6-8-13)9-10(2)16;2*1-2/h4-5,7,10H,1,3,6,8-9,16H2,2H3,(H2,17,19);2*1-2H3
InChIKeyBMRYZQDZUWUKIG-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.41
Rot. Bonds5

About 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane

1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane (PubChem CID 145426366) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane.

Molecular Properties

Compound Name1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane
PubChem CID145426366
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane
SMILESC=Cc1nc(N)nn1C(=C)C1=CC=C(CC(C)N)CC1.CC.CC
InChIInChI=1S/C15H21N5.2C2H6/c1-4-14-18-15(17)19-20(14)11(3)13-7-5-12(6-8-13)9-10(2)16;2*1-2/h4-5,7,10H,1,3,6,8-9,16H2,2H3,(H2,17,19);2*1-2H3
InChIKeyBMRYZQDZUWUKIG-UHFFFAOYSA-N
XLogP4.41
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]ethyl]-7-ethyl-3-methyl-8-propyl-1,3a-dihydropyrrolo[3,2-b]azepine
CID 126691332
(Z,1E)-5-[1-[(Z)-but-2-en-2-yl]-5-prop-1-en-2-yl-1,2,4-triazol-3-yl]-1-cyclohexa-2,4-dien-1-ylidene-2-methylpent-2-en-3-amine
CID 139459227
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
CID 143344509
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 143344510
1-[1-[4-(2-Aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine
CID 145426367

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane?
The IUPAC name of 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane (CID 145426366) is 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane.
What is the SMILES notation for 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane?
The canonical SMILES for 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane is C=Cc1nc(N)nn1C(=C)C1=CC=C(CC(C)N)CC1.CC.CC.
What is the InChIKey of 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane?
The InChIKey is BMRYZQDZUWUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.2C2H6/c1-4-14-18-15(17)19-20(14)11(3)13-7-5-12(6-8-13)9-10(2)16;2*1-2/h4-5,7,10H,1,3,6,8-9,16H2,2H3,(H2,17,19);2*1-2H3.
What are the key properties of 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane?
1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane has a molecular weight of 331.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-aminopropyl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-ethenyl-1,2,4-triazol-3-amine;ethane is sourced from PubChem (CID 145426366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).