N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide

C16H21N5OS — CID 42432645

IUPACN-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCc1nnc(SCc2ccccn2)n1C
InChIInChI=1S/C16H21N5OS/c1-3-4-8-15(22)18-11-9-14-19-20-16(21(14)2)23-12-13-7-5-6-10-17-13/h3,5-7,10H,1,4,8-9,11-12H2,2H3,(H,18,22)
InChIKeyPHDNFJHDASZVBJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.13
Rot. Bonds9

About N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide

N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide (PubChem CID 42432645) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide
PubChem CID42432645
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide
SMILESC=CCCC(=O)NCCc1nnc(SCc2ccccn2)n1C
InChIInChI=1S/C16H21N5OS/c1-3-4-8-15(22)18-11-9-14-19-20-16(21(14)2)23-12-13-7-5-6-10-17-13/h3,5-7,10H,1,4,8-9,11-12H2,2H3,(H,18,22)
InChIKeyPHDNFJHDASZVBJ-UHFFFAOYSA-N
XLogP2.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.13
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-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-2,2-diphenylacetamide
CID 26359731
4-(4-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26348541
3-(3-fluorophenyl)-N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26403563
(2R)-2-cyclopentyl-N-[[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 26344967
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
N-[(6-pyridin-2-yl-2-pyridinyl)methyl]pent-4-enamide
CID 163408106
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
CID 6489568
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 60600060
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide
CID 95174093
N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-1-carboxamide
CID 42429218
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 39898028
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35532260

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide?
The IUPAC name of N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide (CID 42432645) is N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide.
What is the SMILES notation for N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide?
The canonical SMILES for N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide is C=CCCC(=O)NCCc1nnc(SCc2ccccn2)n1C.
What is the InChIKey of N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide?
The InChIKey is PHDNFJHDASZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-4-8-15(22)18-11-9-14-19-20-16(21(14)2)23-12-13-7-5-6-10-17-13/h3,5-7,10H,1,4,8-9,11-12H2,2H3,(H,18,22).
What are the key properties of N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide?
N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide has a molecular weight of 331.44 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]pent-4-enamide is sourced from PubChem (CID 42432645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).