(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C17H15F2N5OS — CID 123240154

IUPAC(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILES[C-]#[N+]c1cc(C)sc1NC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N5OS/c1-11-5-15(20-2)16(26-11)22-7-17(25,8-24-10-21-9-23-24)13-4-3-12(18)6-14(13)19/h3-6,9-10,22,25H,7-8H2,1H3/t17-/m1/s1
InChIKeyNGPBWKDGKHZNMY-QGZVFWFLSA-N
MW375.40 g/mol
LogP3.48
Rot. Bonds6

About (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 123240154) has the molecular formula C17H15F2N5OS and a molecular weight of 375.40 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID123240154
Molecular FormulaC17H15F2N5OS
Molecular Weight375.40 g/mol
Exact Mass375.10
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILES[C-]#[N+]c1cc(C)sc1NC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N5OS/c1-11-5-15(20-2)16(26-11)22-7-17(25,8-24-10-21-9-23-24)13-4-3-12(18)6-14(13)19/h3-6,9-10,22,25H,7-8H2,1H3/t17-/m1/s1
InChIKeyNGPBWKDGKHZNMY-QGZVFWFLSA-N
XLogP3.48
TPSA67.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-(2,4-difluorophenyl)-1-(2-methylbenzimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 513486
tert-butyl 4-[2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]ethyl]piperazine-1-carboxylate
CID 163286120
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridin-4-ylprop-2-enamide
CID 167442156

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 123240154) is (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is [C-]#[N+]c1cc(C)sc1NC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is NGPBWKDGKHZNMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15F2N5OS/c1-11-5-15(20-2)16(26-11)22-7-17(25,8-24-10-21-9-23-24)13-4-3-12(18)6-14(13)19/h3-6,9-10,22,25H,7-8H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
(2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 375.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1-[(3-isocyano-5-methylthiophen-2-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 123240154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).