N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H33N5O2S — CID 43867199

IUPACN-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)Nc2ccc(C#N)cc2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C27H33N5O2S/c1-17(2)16-32-25(19(5)34-24-13-9-22(10-14-24)18(3)4)30-31-27(32)35-20(6)26(33)29-23-11-7-21(15-28)8-12-23/h7-14,17-20H,16H2,1-6H3,(H,29,33)
InChIKeyXKBLMAXQMBCKBD-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.19
Rot. Bonds10

About N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43867199) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43867199
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(SC(C)C(=O)Nc2ccc(C#N)cc2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C27H33N5O2S/c1-17(2)16-32-25(19(5)34-24-13-9-22(10-14-24)18(3)4)30-31-27(32)35-20(6)26(33)29-23-11-7-21(15-28)8-12-23/h7-14,17-20H,16H2,1-6H3,(H,29,33)
InChIKeyXKBLMAXQMBCKBD-UHFFFAOYSA-N
XLogP6.19
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867225
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867323
N-(4-cyanophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868999
N-(4-cyanophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868271
3-[2-[[4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43866953
N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867224
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868590
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884130
4-[2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43867808
3-[2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43883351
N-(4-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883847

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43867199) is N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(C)Cn1c(SC(C)C(=O)Nc2ccc(C#N)cc2)nnc1C(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XKBLMAXQMBCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-17(2)16-32-25(19(5)34-24-13-9-22(10-14-24)18(3)4)30-31-27(32)35-20(6)26(33)29-23-11-7-21(15-28)8-12-23/h7-14,17-20H,16H2,1-6H3,(H,29,33).
What are the key properties of N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 491.66 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43867199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).