11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C13H15ClN4S — CID 145425161

IUPAC11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCCCNc1n[nH]c2c1sc1nc(C)c(Cl)c(C)c12
InChIInChI=1S/C13H15ClN4S/c1-4-5-15-12-11-10(17-18-12)8-6(2)9(14)7(3)16-13(8)19-11/h4-5H2,1-3H3,(H2,15,17,18)
InChIKeyJWXVUYYAAGBHNI-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.26
Rot. Bonds3

About 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 145425161) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID145425161
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCCCNc1n[nH]c2c1sc1nc(C)c(Cl)c(C)c12
InChIInChI=1S/C13H15ClN4S/c1-4-5-15-12-11-10(17-18-12)8-6(2)9(14)7(3)16-13(8)19-11/h4-5H2,1-3H3,(H2,15,17,18)
InChIKeyJWXVUYYAAGBHNI-UHFFFAOYSA-N
XLogP4.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 145425161) is 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is CCCNc1n[nH]c2c1sc1nc(C)c(Cl)c(C)c12.
What is the InChIKey of 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is JWXVUYYAAGBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-4-5-15-12-11-10(17-18-12)8-6(2)9(14)7(3)16-13(8)19-11/h4-5H2,1-3H3,(H2,15,17,18).
What are the key properties of 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 294.81 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-10,12-dimethyl-N-propyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 145425161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).