1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C12H16ClN5OS — CID 94119868

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCc1ccc(Cl)s1)c1nncn1C
InChIInChI=1S/C12H16ClN5OS/c1-8(11-17-15-7-18(11)2)16-12(19)14-6-5-9-3-4-10(13)20-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)/t8-/m0/s1
InChIKeyXSLWTPDIZRTRTC-QMMMGPOBSA-N
MW313.81 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 94119868) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID94119868
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCc1ccc(Cl)s1)c1nncn1C
InChIInChI=1S/C12H16ClN5OS/c1-8(11-17-15-7-18(11)2)16-12(19)14-6-5-9-3-4-10(13)20-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)/t8-/m0/s1
InChIKeyXSLWTPDIZRTRTC-QMMMGPOBSA-N
XLogP2.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084705
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2S)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94101959
1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95179302
2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
(2S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-pyrazol-1-ylpropanamide
CID 94199388
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95573499
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 94119868) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)NCCc1ccc(Cl)s1)c1nncn1C.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is XSLWTPDIZRTRTC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-8(11-17-15-7-18(11)2)16-12(19)14-6-5-9-3-4-10(13)20-9/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,19)/t8-/m0/s1.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 313.81 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 94119868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).