5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine

C12H19N5 — CID 154972606

IUPAC5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine
SMILESCCCNC1=CC=C(c2nc(N)n[nH]2)CC1C
InChIInChI=1S/C12H19N5/c1-3-6-14-10-5-4-9(7-8(10)2)11-15-12(13)17-16-11/h4-5,8,14H,3,6-7H2,1-2H3,(H3,13,15,16,17)
InChIKeyIJIWWHRTZXZCIY-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.69
Rot. Bonds4

About 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine

5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 154972606) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine
PubChem CID154972606
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine
SMILESCCCNC1=CC=C(c2nc(N)n[nH]2)CC1C
InChIInChI=1S/C12H19N5/c1-3-6-14-10-5-4-9(7-8(10)2)11-15-12(13)17-16-11/h4-5,8,14H,3,6-7H2,1-2H3,(H3,13,15,16,17)
InChIKeyIJIWWHRTZXZCIY-UHFFFAOYSA-N
XLogP1.69
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine (CID 154972606) is 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine is CCCNC1=CC=C(c2nc(N)n[nH]2)CC1C.
What is the InChIKey of 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is IJIWWHRTZXZCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-3-6-14-10-5-4-9(7-8(10)2)11-15-12(13)17-16-11/h4-5,8,14H,3,6-7H2,1-2H3,(H3,13,15,16,17).
What are the key properties of 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine?
5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 233.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 154972606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).