(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one

C16H16N4OS — CID 6401005

IUPAC(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCn1c2ccccc2c2nnc(S[C@H]3CCCCC3=O)nc21
InChIInChI=1S/C16H16N4OS/c1-20-11-7-3-2-6-10(11)14-15(20)17-16(19-18-14)22-13-9-5-4-8-12(13)21/h2-3,6-7,13H,4-5,8-9H2,1H3/t13-/m0/s1
InChIKeyPPSLUBHGFAXWRE-ZDUSSCGKSA-N
MW312.40 g/mol
LogP3.12
Rot. Bonds2

About (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one

(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one (PubChem CID 6401005) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one
PubChem CID6401005
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one
SMILESCn1c2ccccc2c2nnc(S[C@H]3CCCCC3=O)nc21
InChIInChI=1S/C16H16N4OS/c1-20-11-7-3-2-6-10(11)14-15(20)17-16(19-18-14)22-13-9-5-4-8-12(13)21/h2-3,6-7,13H,4-5,8-9H2,1H3/t13-/m0/s1
InChIKeyPPSLUBHGFAXWRE-ZDUSSCGKSA-N
XLogP3.12
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one (CID 6401005) is (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one is Cn1c2ccccc2c2nnc(S[C@H]3CCCCC3=O)nc21.
What is the InChIKey of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is PPSLUBHGFAXWRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-20-11-7-3-2-6-10(11)14-15(20)17-16(19-18-14)22-13-9-5-4-8-12(13)21/h2-3,6-7,13H,4-5,8-9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one?
(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 312.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 6401005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).