N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H17N5OS — CID 4825435

IUPACN,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCN(CC=C)C(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C15H17N5OS/c1-3-9-20(10-4-2)13(21)11-22-15-17-14(18-19-15)12-5-7-16-8-6-12/h3-8H,1-2,9-11H2,(H,17,18,19)
InChIKeyZRXMIVNOVTXLPH-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.16
Rot. Bonds8

About N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4825435) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4825435
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC NameN,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCN(CC=C)C(=O)CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C15H17N5OS/c1-3-9-20(10-4-2)13(21)11-22-15-17-14(18-19-15)12-5-7-16-8-6-12/h3-8H,1-2,9-11H2,(H,17,18,19)
InChIKeyZRXMIVNOVTXLPH-UHFFFAOYSA-N
XLogP2.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-propan-2-yl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4825353
N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762692
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 9120056
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723392
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
N-(4-methoxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 936817
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4822899
N-(1,3-benzodioxol-5-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4823242
4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7722996
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7722897
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874

Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4825435) is N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCN(CC=C)C(=O)CSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZRXMIVNOVTXLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-3-9-20(10-4-2)13(21)11-22-15-17-14(18-19-15)12-5-7-16-8-6-12/h3-8H,1-2,9-11H2,(H,17,18,19).
What are the key properties of N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 315.40 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-enyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).