N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H29N7O2S — CID 2464044

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C25H29N7O2S/c1-25(2,3)20-16-21(32(30-20)19-8-6-5-7-9-19)27-22(33)17-35-24-29-28-23(31(24)14-15-34-4)18-10-12-26-13-11-18/h5-13,16H,14-15,17H2,1-4H3,(H,27,33)
InChIKeyLUCGPPNMSRHLFL-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.20
Rot. Bonds9

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2464044) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2464044
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C25H29N7O2S/c1-25(2,3)20-16-21(32(30-20)19-8-6-5-7-9-19)27-22(33)17-35-24-29-28-23(31(24)14-15-34-4)18-10-12-26-13-11-18/h5-13,16H,14-15,17H2,1-4H3,(H,27,33)
InChIKeyLUCGPPNMSRHLFL-UHFFFAOYSA-N
XLogP4.20
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2464044) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LUCGPPNMSRHLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-25(2,3)20-16-21(32(30-20)19-8-6-5-7-9-19)27-22(33)17-35-24-29-28-23(31(24)14-15-34-4)18-10-12-26-13-11-18/h5-13,16H,14-15,17H2,1-4H3,(H,27,33).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2464044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).