4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide

C20H25N5O2S — CID 86835259

IUPAC4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1ccc(NC(=O)CSc2nncn2C(C)C)cc1
InChIInChI=1S/C20H25N5O2S/c1-5-11-24(12-6-2)19(27)16-7-9-17(10-8-16)22-18(26)13-28-20-23-21-14-25(20)15(3)4/h5-10,14-15H,1-2,11-13H2,3-4H3,(H,22,26)
InChIKeySXVRDTBXAYFKAW-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.40
Rot. Bonds10

About 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide

4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide (PubChem CID 86835259) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide
PubChem CID86835259
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide
SMILESC=CCN(CC=C)C(=O)c1ccc(NC(=O)CSc2nncn2C(C)C)cc1
InChIInChI=1S/C20H25N5O2S/c1-5-11-24(12-6-2)19(27)16-7-9-17(10-8-16)22-18(26)13-28-20-23-21-14-25(20)15(3)4/h5-10,14-15H,1-2,11-13H2,3-4H3,(H,22,26)
InChIKeySXVRDTBXAYFKAW-UHFFFAOYSA-N
XLogP3.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propan-2-ylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675740
N-(4-iodophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4819087
N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745
N-(3-chloro-4-cyanophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675538
N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55782604
N,N-diethyl-4-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 26899564
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352480
N-[(2S)-2-hydroxypropyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 83029926
N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46569372
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
N-dibenzofuran-2-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8569408

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide?
The IUPAC name of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide (CID 86835259) is 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide?
The canonical SMILES for 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide is C=CCN(CC=C)C(=O)c1ccc(NC(=O)CSc2nncn2C(C)C)cc1.
What is the InChIKey of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide?
The InChIKey is SXVRDTBXAYFKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-5-11-24(12-6-2)19(27)16-7-9-17(10-8-16)22-18(26)13-28-20-23-21-14-25(20)15(3)4/h5-10,14-15H,1-2,11-13H2,3-4H3,(H,22,26).
What are the key properties of 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide?
4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-bis(prop-2-enyl)benzamide is sourced from PubChem (CID 86835259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).