N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine

C10H12N4 — CID 143413723

IUPACN-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine
SMILESCNC1=CC=C(n2cncn2)C=CC1
InChIInChI=1S/C10H12N4/c1-11-9-3-2-4-10(6-5-9)14-8-12-7-13-14/h2,4-8,11H,3H2,1H3
InChIKeyJXRBPZRNXWYRJC-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.18
Rot. Bonds2

About N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine

N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine (PubChem CID 143413723) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine
PubChem CID143413723
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC NameN-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine
SMILESCNC1=CC=C(n2cncn2)C=CC1
InChIInChI=1S/C10H12N4/c1-11-9-3-2-4-10(6-5-9)14-8-12-7-13-14/h2,4-8,11H,3H2,1H3
InChIKeyJXRBPZRNXWYRJC-UHFFFAOYSA-N
XLogP1.18
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Hepta-2,4-dien-3-yl-1,2,4-triazole
CID 123947835
1-[(3E)-2-methylhexa-1,3,5-trien-3-yl]-1,2,4-triazole
CID 134553219
1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
CID 135233074
7-tert-butyl-5-methylidene-4H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137032467
5,5,7-trimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137181789
1-[(3Z)-3-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 142161864
1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine;ethane
CID 142899496
(2E,4Z,7Z)-N-[(E)-but-1-enyl]-9-imino-6-methylidene-9-(1,2,4-triazol-1-yl)nona-2,4,7-trien-5-amine;ethane
CID 143915077
N-methyl-5-(1,2,4-triazol-1-ylmethyl)cyclohepta-1,4,6-trien-1-amine
CID 144055284
3-(1,2,4-Triazol-1-ylmethyl)cyclohepta-1,3,6-trien-1-amine
CID 144055510
ethane;1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-1,2,4-triazole
CID 145532357
ethane;(E)-5-methyl-4-methylidene-3-(1,2,4-triazol-1-yl)hex-2-en-1-amine
CID 153553630

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine (CID 143413723) is N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine is CNC1=CC=C(n2cncn2)C=CC1.
What is the InChIKey of N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine?
The InChIKey is JXRBPZRNXWYRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-11-9-3-2-4-10(6-5-9)14-8-12-7-13-14/h2,4-8,11H,3H2,1H3.
What are the key properties of N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine?
N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine has a molecular weight of 188.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,2,4-triazol-1-yl)cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143413723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).