N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H30N6OS+2 — CID 9282100

IUPACN-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCn1c(-c2ccccc2)nn(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1=S
InChIInChI=1S/C20H28N6OS/c1-2-25-19(16-6-4-3-5-7-16)22-26(20(25)28)15-24-12-10-23(11-13-24)14-18(27)21-17-8-9-17/h3-7,17H,2,8-15H2,1H3,(H,21,27)/p+2
InChIKeyPRUALWNHOCXOAW-UHFFFAOYSA-P
MW402.57 g/mol
LogP-0.88
Rot. Bonds7

About N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9282100) has the molecular formula C20H30N6OS+2 and a molecular weight of 402.57 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9282100
Molecular FormulaC20H30N6OS+2
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC NameN-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCn1c(-c2ccccc2)nn(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1=S
InChIInChI=1S/C20H28N6OS/c1-2-25-19(16-6-4-3-5-7-16)22-26(20(25)28)15-24-12-10-23(11-13-24)14-18(27)21-17-8-9-17/h3-7,17H,2,8-15H2,1H3,(H,21,27)/p+2
InChIKeyPRUALWNHOCXOAW-UHFFFAOYSA-P
XLogP-0.88
TPSA60.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-benzyl-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282141
2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 694669
2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282178
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9193591
N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
CID 55860180
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 9285565
N-butyl-1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 78905455
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
N-cyclohexyl-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42730712
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9282100) is N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is CCn1c(-c2ccccc2)nn(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1=S.
What is the InChIKey of N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PRUALWNHOCXOAW-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N6OS/c1-2-25-19(16-6-4-3-5-7-16)22-26(20(25)28)15-24-12-10-23(11-13-24)14-18(27)21-17-8-9-17/h3-7,17H,2,8-15H2,1H3,(H,21,27)/p+2.
What are the key properties of N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 402.57 g/mol, XLogP of -0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9282100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).