1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea

C14H19N5O2S — CID 99564755

IUPAC1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea
SMILESCCn1c(CNC(=O)Nc2cccc(COC)c2)n[nH]c1=S
InChIInChI=1S/C14H19N5O2S/c1-3-19-12(17-18-14(19)22)8-15-13(20)16-11-6-4-5-10(7-11)9-21-2/h4-7H,3,8-9H2,1-2H3,(H,18,22)(H2,15,16,20)
InChIKeyMYDWXOPNWASFEH-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.43
Rot. Bonds6

About 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea

1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea (PubChem CID 99564755) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea
PubChem CID99564755
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea
SMILESCCn1c(CNC(=O)Nc2cccc(COC)c2)n[nH]c1=S
InChIInChI=1S/C14H19N5O2S/c1-3-19-12(17-18-14(19)22)8-15-13(20)16-11-6-4-5-10(7-11)9-21-2/h4-7H,3,8-9H2,1-2H3,(H,18,22)(H2,15,16,20)
InChIKeyMYDWXOPNWASFEH-UHFFFAOYSA-N
XLogP2.43
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.43
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

1-[3-(methoxymethyl)phenyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 75502062
1-[3-(1-methoxyethyl)phenyl]-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
CID 102559364
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[3-(methoxymethyl)phenyl]urea
CID 111453013
1-[3-(methoxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 113224218
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
CID 102559311
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
1-(1-hydroxy-4-methylpentan-2-yl)-3-[3-(methoxymethyl)phenyl]urea
CID 111113064

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea (CID 99564755) is 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea is CCn1c(CNC(=O)Nc2cccc(COC)c2)n[nH]c1=S.
What is the InChIKey of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea?
The InChIKey is MYDWXOPNWASFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-3-19-12(17-18-14(19)22)8-15-13(20)16-11-6-4-5-10(7-11)9-21-2/h4-7H,3,8-9H2,1-2H3,(H,18,22)(H2,15,16,20).
What are the key properties of 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea?
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea has a molecular weight of 321.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 99564755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).