3-methyl-4-(3-phenylmethoxypropyl)-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

C22H22N6OS — CID 146253353

IUPAC3-methyl-4-(3-phenylmethoxypropyl)-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
SMILESCn1c(CCCOCc2ccccc2)nc2c(N)nc3cc(-n4cccn4)sc3c21
InChIInChI=1S/C22H22N6OS/c1-27-17(9-5-12-29-14-15-7-3-2-4-8-15)26-19-20(27)21-16(25-22(19)23)13-18(30-21)28-11-6-10-24-28/h2-4,6-8,10-11,13H,5,9,12,14H2,1H3,(H2,23,25)
InChIKeyKTZRYGRBNZKUPG-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.10
Rot. Bonds7

About 3-methyl-4-(3-phenylmethoxypropyl)-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

3-methyl-4-(3-phenylmethoxypropyl)-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 (PubChem CID 146253353) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-methyl-4-(3-phenylmethoxypropyl)-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.

Molecular Properties

Compound Name3-methyl-4-(3-phenylmethoxypropyl)-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
PubChem CID146253353
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name3-methyl-4-(3-phenylmethoxypropyl)-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
SMILESCn1c(CCCOCc2ccccc2)nc2c(N)nc3cc(-n4cccn4)sc3c21
InChIInChI=1S/C22H22N6OS/c1-27-17(9-5-12-29-14-15-7-3-2-4-8-15)26-19-20(27)21-16(25-22(19)23)13-18(30-21)28-11-6-10-24-28/h2-4,6-8,10-11,13H,5,9,12,14H2,1H3,(H2,23,25)
InChIKeyKTZRYGRBNZKUPG-UHFFFAOYSA-N
XLogP4.10
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-phenylmethoxypropyl)-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?
The IUPAC name of 3-methyl-4-(3-phenylmethoxypropyl)-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 146253353) is 3-methyl-4-(3-phenylmethoxypropyl)-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.
What is the SMILES notation for 3-methyl-4-(3-phenylmethoxypropyl)-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?
The canonical SMILES for 3-methyl-4-(3-phenylmethoxypropyl)-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 is Cn1c(CCCOCc2ccccc2)nc2c(N)nc3cc(-n4cccn4)sc3c21.
What is the InChIKey of 3-methyl-4-(3-phenylmethoxypropyl)-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?
The InChIKey is KTZRYGRBNZKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-27-17(9-5-12-29-14-15-7-3-2-4-8-15)26-19-20(27)21-16(25-22(19)23)13-18(30-21)28-11-6-10-24-28/h2-4,6-8,10-11,13H,5,9,12,14H2,1H3,(H2,23,25).
What are the key properties of 3-methyl-4-(3-phenylmethoxypropyl)-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?
3-methyl-4-(3-phenylmethoxypropyl)-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 has a molecular weight of 418.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-phenylmethoxypropyl)-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 is sourced from PubChem (CID 146253353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).