4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

C27H28N4O2S — CID 2472650

IUPAC4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCCCCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C27H28N4O2S/c1-3-4-5-8-13-31-26(22-16-28-23-10-7-6-9-21(22)23)29-30-27(31)34-17-19-15-25(32)33-24-14-18(2)11-12-20(19)24/h6-7,9-12,14-16,28H,3-5,8,13,17H2,1-2H3
InChIKeyRMQRWLIWQNFAQR-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.71
Rot. Bonds9

About 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 2472650) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID2472650
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCCCCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C27H28N4O2S/c1-3-4-5-8-13-31-26(22-16-28-23-10-7-6-9-21(22)23)29-30-27(31)34-17-19-15-25(32)33-24-14-18(2)11-12-20(19)24/h6-7,9-12,14-16,28H,3-5,8,13,17H2,1-2H3
InChIKeyRMQRWLIWQNFAQR-UHFFFAOYSA-N
XLogP6.71
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 2472650) is 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is CCCCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is RMQRWLIWQNFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-3-4-5-8-13-31-26(22-16-28-23-10-7-6-9-21(22)23)29-30-27(31)34-17-19-15-25(32)33-24-14-18(2)11-12-20(19)24/h6-7,9-12,14-16,28H,3-5,8,13,17H2,1-2H3.
What are the key properties of 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 472.61 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 2472650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).