1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea

C14H17ClFN5O2 — CID 97328923

IUPAC1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCn1ncnc1CCNC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFN5O2/c1-21-13(19-8-20-21)4-5-17-14(23)18-7-12(22)9-2-3-10(15)11(16)6-9/h2-3,6,8,12,22H,4-5,7H2,1H3,(H2,17,18,23)/t12-/m1/s1
InChIKeyRKSLHDJIKBKVRA-GFCCVEGCSA-N
MW341.77 g/mol
LogP1.18
Rot. Bonds6

About 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 97328923) has the molecular formula C14H17ClFN5O2 and a molecular weight of 341.77 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID97328923
Molecular FormulaC14H17ClFN5O2
Molecular Weight341.77 g/mol
Exact Mass341.11
IUPAC Name1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCn1ncnc1CCNC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFN5O2/c1-21-13(19-8-20-21)4-5-17-14(23)18-7-12(22)9-2-3-10(15)11(16)6-9/h2-3,6,8,12,22H,4-5,7H2,1H3,(H2,17,18,23)/t12-/m1/s1
InChIKeyRKSLHDJIKBKVRA-GFCCVEGCSA-N
XLogP1.18
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248881
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97248880
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(2R)-2-[(S)-methylsulfinyl]propyl]urea
CID 97328956
1-(2-fluoro-5-methylphenyl)-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 72926635
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-ethylpyrazole-4-carboxamide
CID 75394518
1-[1-(2-chlorophenyl)-2-methylpropyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71856881
1-(4-chloro-3-fluorophenyl)-2-(methylamino)ethanol
CID 62773520
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 97248748
1-(3-hydroxy-3-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 111483104
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 111483103
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 36512499

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 97328923) is 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea is Cn1ncnc1CCNC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is RKSLHDJIKBKVRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17ClFN5O2/c1-21-13(19-8-20-21)4-5-17-14(23)18-7-12(22)9-2-3-10(15)11(16)6-9/h2-3,6,8,12,22H,4-5,7H2,1H3,(H2,17,18,23)/t12-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 341.77 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97328923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).