11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C12H12BrClN4S — CID 146240632

IUPAC11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(CCCCl)nc2c(N)nc3cc(Br)sc3c21
InChIInChI=1S/C12H12BrClN4S/c1-18-8(3-2-4-14)17-9-10(18)11-6(16-12(9)15)5-7(13)19-11/h5H,2-4H2,1H3,(H2,15,16)
InChIKeyLULWTQFWNAUREX-UHFFFAOYSA-N
MW359.68 g/mol
LogP3.70
Rot. Bonds3

About 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 146240632) has the molecular formula C12H12BrClN4S and a molecular weight of 359.68 g/mol. Its IUPAC name is 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID146240632
Molecular FormulaC12H12BrClN4S
Molecular Weight359.68 g/mol
Exact Mass357.97
IUPAC Name11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(CCCCl)nc2c(N)nc3cc(Br)sc3c21
InChIInChI=1S/C12H12BrClN4S/c1-18-8(3-2-4-14)17-9-10(18)11-6(16-12(9)15)5-7(13)19-11/h5H,2-4H2,1H3,(H2,15,16)
InChIKeyLULWTQFWNAUREX-UHFFFAOYSA-N
XLogP3.70
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Related Compounds

4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966240
4-butyl-3-methyl-11-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966180
3-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146243587
3-methyl-4-[3-[(6-methyl-2-pyridinyl)oxy]propyl]-11-pyrazol-1-yl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253526
11-bromo-7-cyclopropyl-3-methyl-4-(3-phenylmethoxypropyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 155671265
3-methyl-11-(1H-pyrazol-5-yl)-4-(pyrrolidin-1-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 146253403
4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966275
1-(4-chlorobutyl)-2-propylimidazo[4,5-c]quinolin-4-amine
CID 22320471
11-bromo-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene-3-carboxylic acid
CID 175591191
4-deuterio-3-methyl-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 175945649
11-bromo-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
CID 70904414
3-(5-bromo-1,7-dimethylbenzimidazol-2-yl)propan-1-amine
CID 84642992

Frequently Asked Questions

What is the IUPAC name of 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 146240632) is 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is Cn1c(CCCCl)nc2c(N)nc3cc(Br)sc3c21.
What is the InChIKey of 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is LULWTQFWNAUREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4S/c1-18-8(3-2-4-14)17-9-10(18)11-6(16-12(9)15)5-7(13)19-11/h5H,2-4H2,1H3,(H2,15,16).
What are the key properties of 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 359.68 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-4-(3-chloropropyl)-3-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 146240632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).