N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine

C14H12BrN7S — CID 166728553

IUPACN-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCSc1nc(NCc2nc3ccccc3[nH]2)c2ncc(Br)n2n1
InChIInChI=1S/C14H12BrN7S/c1-23-14-20-12(13-17-6-10(15)22(13)21-14)16-7-11-18-8-4-2-3-5-9(8)19-11/h2-6H,7H2,1H3,(H,18,19)(H,16,20,21)
InChIKeyROUUBACUXUZIEJ-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.10
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine

N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 166728553) has the molecular formula C14H12BrN7S and a molecular weight of 390.27 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID166728553
Molecular FormulaC14H12BrN7S
Molecular Weight390.27 g/mol
Exact Mass389.01
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCSc1nc(NCc2nc3ccccc3[nH]2)c2ncc(Br)n2n1
InChIInChI=1S/C14H12BrN7S/c1-23-14-20-12(13-17-6-10(15)22(13)21-14)16-7-11-18-8-4-2-3-5-9(8)19-11/h2-6H,7H2,1H3,(H,18,19)(H,16,20,21)
InChIKeyROUUBACUXUZIEJ-UHFFFAOYSA-N
XLogP3.10
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]methanol
CID 166728540
7-bromo-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846814
7-bromo-2-(3,5-dimethylpiperazin-1-yl)-N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 166728714
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846784
[(2S)-1-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromoimidazo[2,1-f][1,2,4]triazin-2-yl]piperidin-2-yl]-[4-(1H-benzimidazol-2-ylmethylamino)-7-bromo-2-methylsulfonylimidazo[2,1-f][1,2,4]triazin-6-yl]methanol
CID 166722321
N-(1H-benzimidazol-2-ylmethyl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 18160947
7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846788
7-bromo-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-amine;formic acid
CID 166722318
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
CID 117089528
N-(1H-benzimidazol-2-ylmethyl)pyridin-2-amine
CID 150607804
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea
CID 13291870

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine (CID 166728553) is N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine is CSc1nc(NCc2nc3ccccc3[nH]2)c2ncc(Br)n2n1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ROUUBACUXUZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN7S/c1-23-14-20-12(13-17-6-10(15)22(13)21-14)16-7-11-18-8-4-2-3-5-9(8)19-11/h2-6H,7H2,1H3,(H,18,19)(H,16,20,21).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine?
N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 390.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-7-bromo-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 166728553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).