3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C11H17N5 — CID 157361953

IUPAC3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC1=CC(CNc2nc(N(C)C)n[nH]2)=CC1
InChIInChI=1S/C11H17N5/c1-8-4-5-9(6-8)7-12-10-13-11(15-14-10)16(2)3/h5-6H,4,7H2,1-3H3,(H2,12,13,14,15)
InChIKeyVCFFWXXKNCFTAM-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.56
Rot. Bonds4

About 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 157361953) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID157361953
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC1=CC(CNc2nc(N(C)C)n[nH]2)=CC1
InChIInChI=1S/C11H17N5/c1-8-4-5-9(6-8)7-12-10-13-11(15-14-10)16(2)3/h5-6H,4,7H2,1-3H3,(H2,12,13,14,15)
InChIKeyVCFFWXXKNCFTAM-UHFFFAOYSA-N
XLogP1.56
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N,5-N-dimethyl-3-N-[2-(4-methyl-5-methylidenecyclopenta-1,3-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 123224260
3-N-(2-cyclohepta-1,6-dien-1-ylethyl)-1H-1,2,4-triazole-3,5-diamine
CID 123720499
cyclohepta-1,3-dien-1-ylmethyl-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-dimethylazanium
CID 123965054
5-N-(3-cyclohepta-1,3,5-trien-1-ylpropyl)-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine
CID 145606810
3-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 145606823
5-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
CID 163556830
3-N-[2-(cyclopenten-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 106174357
3-N-(cyclohexen-1-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 130949232
3-N-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 157088249
3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361951
3-N-methyl-3-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361952
3-N,3-N-dimethyl-5-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 157361954

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 157361953) is 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is CC1=CC(CNc2nc(N(C)C)n[nH]2)=CC1.
What is the InChIKey of 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is VCFFWXXKNCFTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c1-8-4-5-9(6-8)7-12-10-13-11(15-14-10)16(2)3/h5-6H,4,7H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 219.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-5-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157361953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).