12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole

C30H23N5S — CID 145190443

IUPAC12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)N=C1C1NNC(c2ccccc2)N1
InChIInChI=1S/C30H23N5S/c1-2-8-18(9-3-1)29-32-30(34-33-29)23-16-17-26(31-23)35-24-12-6-4-10-19(24)21-14-15-22-20-11-5-7-13-25(20)36-28(22)27(21)35/h1-17,26,29-30,32-34H
InChIKeyVIDTTWLDLLMZAO-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.39
Rot. Bonds3

About 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 145190443) has the molecular formula C30H23N5S and a molecular weight of 485.62 g/mol. Its IUPAC name is 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID145190443
Molecular FormulaC30H23N5S
Molecular Weight485.62 g/mol
Exact Mass485.17
IUPAC Name12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)N=C1C1NNC(c2ccccc2)N1
InChIInChI=1S/C30H23N5S/c1-2-8-18(9-3-1)29-32-30(34-33-29)23-16-17-26(31-23)35-24-12-6-4-10-19(24)21-14-15-22-20-11-5-7-13-25(20)36-28(22)27(21)35/h1-17,26,29-30,32-34H
InChIKeyVIDTTWLDLLMZAO-UHFFFAOYSA-N
XLogP6.39
TPSA53.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

12-[(4S)-4-methyl-4,6-diphenyl-1,3,5-triazinan-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 144963819
12-(4-phenyl-1,2-dihydroquinazolin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 163718010
12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 170129661
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129276668
12-iodo-[1]benzothiolo[2,3-a]carbazole
CID 126517535
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
CID 163513033
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]carbazole
CID 163869835
12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761
12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 145218274
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332

Frequently Asked Questions

What is the IUPAC name of 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 145190443) is 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole is C1=CC(n2c3ccccc3c3ccc4c5ccccc5sc4c32)N=C1C1NNC(c2ccccc2)N1.
What is the InChIKey of 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is VIDTTWLDLLMZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5S/c1-2-8-18(9-3-1)29-32-30(34-33-29)23-16-17-26(31-23)35-24-12-6-4-10-19(24)21-14-15-22-20-11-5-7-13-25(20)36-28(22)27(21)35/h1-17,26,29-30,32-34H.
What are the key properties of 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 485.62 g/mol, XLogP of 6.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(5-phenyl-1,2,4-triazolidin-3-yl)-2H-pyrrol-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 145190443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).