11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine

C29H24N6O3S — CID 11049782

IUPAC11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine
SMILESCOc1cc(Nc2nc3ccccc3sc3ccccc3nc2-n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C29H24N6O3S/c1-36-23-16-18(17-24(37-2)27(23)38-3)30-28-29(35-22-13-7-4-10-19(22)33-34-35)32-21-12-6-9-15-26(21)39-25-14-8-5-11-20(25)31-28/h4-17H,1-3H3,(H,30,31)/b32-29+
InChIKeyYAMBDTMLRPWCBI-UUDCSCGESA-N
MW536.62 g/mol
LogP6.47
Rot. Bonds6

About 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine

11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine (PubChem CID 11049782) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine.

Molecular Properties

Compound Name11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine
PubChem CID11049782
Molecular FormulaC29H24N6O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC Name11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine
SMILESCOc1cc(Nc2nc3ccccc3sc3ccccc3nc2-n2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C29H24N6O3S/c1-36-23-16-18(17-24(37-2)27(23)38-3)30-28-29(35-22-13-7-4-10-19(22)33-34-35)32-21-12-6-9-15-26(21)39-25-14-8-5-11-20(25)31-28/h4-17H,1-3H3,(H,30,31)/b32-29+
InChIKeyYAMBDTMLRPWCBI-UUDCSCGESA-N
XLogP6.47
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine with MolForge

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Related Compounds

1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
1-(2-methoxyphenyl)benzotriazole
CID 53415460
5-quinoxalin-2-yl-2-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-2,4-diamine
CID 24986814
N-(3,4,5-trimethoxyphenyl)quinolin-2-amine
CID 57393025
N-[4-(1,3-benzothiazol-2-yl)phenyl]-5,6-dimethoxy-1-methylindazol-3-amine
CID 71219144
1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976478
1-(5-methoxy-1H-indazol-3-yl)benzotriazole
CID 45104175
6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19153404
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
3-benzylsulfonyl-N-(3,4,5-trimethoxyphenyl)quinoxalin-2-amine
CID 141211321

Frequently Asked Questions

What is the IUPAC name of 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine?
The IUPAC name of 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine (CID 11049782) is 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine.
What is the SMILES notation for 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine?
The canonical SMILES for 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine is COc1cc(Nc2nc3ccccc3sc3ccccc3nc2-n2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine?
The InChIKey is YAMBDTMLRPWCBI-UUDCSCGESA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-36-23-16-18(17-24(37-2)27(23)38-3)30-28-29(35-22-13-7-4-10-19(22)33-34-35)32-21-12-6-9-15-26(21)39-25-14-8-5-11-20(25)31-28/h4-17H,1-3H3,(H,30,31)/b32-29+.
What are the key properties of 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine?
11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine has a molecular weight of 536.62 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzotriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-2-thia-9,12-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-10-amine is sourced from PubChem (CID 11049782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).